ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6033644

COCCCNC(=O)Cc1csc(n1)NC(=O)CN(CCOC)C(=O)c2ccccc2

Chemical ID:

6033644

Name [?]:

N-(2-methoxyethyl)-N-[[4-(3-methoxypropylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide

SMILES [?]:

COCCCNC(=O)Cc1csc(n1)NC(=O)CN(CCOC)C(=O)c2ccccc2

InChi [?]:

InChI=1/C21H28N4O5S/c1-29-11-6-9-22-18(26)13-17-15-31-21(23-17)24-19(27)14-25(10-12-30-2)20(28)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,22,26)(H,23,24,27)

InChi Info:

AuxInfo=1/1/N:1,23,29,28,30,4,27,31,5,20,3,21,9,18,11,26,10,7,16,24,13,6,14,15,19,8,17,25,2,22,12/E:(4,5)(7,8)/rA:31nCOCCCNCOCCCSCNNCOCNCCOCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;s19;s20;s21;s22;s19;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₈N₄O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.58412
Area:	715.234
Solvation:	-9.29673
Coulombic:	-75.9173

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	16
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	448.537
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	0.4
LogP (Chemaxon):	0.67

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