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Chemical ID: 5940729

CCCNC(=O)c1csc(n1)CN(CCC)C(=O)c2ccc(c(c2)[N+](=O)[O-])C

Chemical ID:

5940729

Name [?]:

2-[[(4-methyl-3-nitro-benzoyl)-propyl-amino]methyl]-N-propyl-thiazole-4-carboxamide

SMILES [?]:

CCCNC(=O)c1csc(n1)CN(CCC)C(=O)c2ccc(c(c2)[N+](=O)[O-])C

InChi [?]:

InChI=1/C19H24N4O4S/c1-4-8-20-18(24)15-12-28-17(21-15)11-22(9-5-2)19(25)14-7-6-13(3)16(10-14)23(26)27/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,16,28,2,15,21,20,3,14,24,12,8,22,19,7,23,10,5,17,4,11,13,25,6,18,26,27,9/E:(26,27)/CRV:23.5/rA:28nCCCNCOCCSCNCNCCCCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;d5;s5;d7;s8;s9;s7d10;s10;s12;s13;s14;s15;s13;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄N₄O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	8.19603
Area:	646.466
Solvation:	-7.96562
Coulombic:	-57.9129

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	404.484
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.77
LogP (Chemaxon):	2.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value