ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5918728

Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(C3CC3)C(=O)NC(C)(C)C

Chemical ID:

5918728

Name [?]:

N-benzyl-2-(cyclopropyl-(tert-butylcarbamoyl)amino)-N-[(5-methyl-2-thienyl)methyl]acetamide

SMILES [?]:

Cc1ccc(s1)CN(Cc2ccccc2)C(=O)CN(C3CC3)C(=O)NC(C)(C)C

InChi [?]:

InChI=1/C23H31N3O2S/c1-17-10-13-20(29-17)15-25(14-18-8-6-5-7-9-18)21(27)16-26(19-11-12-19)22(28)24-23(2,3)4/h5-10,13,19H,11-12,14-16H2,1-4H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,27,28,29,13,12,14,11,15,3,21,22,4,9,7,18,2,10,20,5,16,23,26,25,8,19,17,24,6/E:(2,3,4)(6,7)(8,9)(11,12)/rA:29nCCCCCSCNCCCCCCCCOCNCCCCONCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s20s21;s19;d23;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₁N₃O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.621
Area:	646.839
Solvation:	-3.54996
Coulombic:	-48.7748

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	413.577
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.98
LogP (Chemaxon):	2.8

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