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Chemical ID: 6025379

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CCCOC)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6025379

Name [?]:

N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-methoxypropyl)-4-nitro-benzamide

SMILES [?]:

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CCCOC)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H29N3O5S/c1-20-13-16-35-24(20)18-28(17-21-7-4-3-5-8-21)25(30)19-27(14-6-15-34-2)26(31)22-9-11-23(12-10-22)29(32)33/h3-5,7-13,16H,6,14-15,17-19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,13,12,14,21,11,15,28,32,29,31,3,20,22,4,9,7,18,2,10,27,30,6,16,25,19,8,33,17,26,34,35,23,5/E:(4,5)(7,8)(9,10)(11,12)(32,33)/CRV:29.5/rA:35nCCCCSCCNCCCCCCCCOCNCCCOCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s22;s23;s19;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	7.37968
Area:	695.102
Solvation:	-9.99788
Coulombic:	-55.4816

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	495.592
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.45
LogP (Chemaxon):	3.64

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