ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6009019

Cc1csc(n1)NC(=O)CN(CC2CCCCC2)C(=O)C3CC3c4ccccc4

Chemical ID:

6009019

Name [?]:

N-(cyclohexylmethyl)-N-[(4-methylthiazol-2-yl)carbamoylmethyl]-2-phenyl-cyclopropane-1-carboxamide

SMILES [?]:

Cc1csc(n1)NC(=O)CN(CC2CCCCC2)C(=O)C3CC3c4ccccc4

InChi [?]:

InChI=1/C23H29N3O2S/c1-16-15-29-23(24-16)25-21(27)14-26(13-17-8-4-2-5-9-17)22(28)20-12-19(20)18-10-6-3-7-11-18/h3,6-7,10-11,15,17,19-20H,2,4-5,8-9,12-14H2,1H3,(H,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,16,27,15,17,26,28,14,18,25,29,22,12,10,3,2,13,24,23,21,8,19,5,6,7,11,9,20,4/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCSCNNCOCNCCCCCCCCOCCCCCCCCC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s13s17;s11;d19;s19;s21;s21s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉N₃O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	11.4989
Area:	621.253
Solvation:	-4.03246
Coulombic:	-42.9415

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	411.561
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.74
LogP (Chemaxon):	4.11

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value