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Chemical ID: 6004132

CC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6004132

Name [?]:

N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-propyl]-3-nitro-benzamide

SMILES [?]:

CC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H21N5O5S/c1-12(2)17(22-18(27)14-5-4-6-15(11-14)26(29)30)19(28)23-21-25-24-20(32-21)13-7-9-16(31-3)10-8-13/h4-12,17H,1-3H3,(H,22,27)(H,23,25,28)

InChi Info:

AuxInfo=1/1/N:1,3,20,26,25,27,14,18,15,17,29,2,13,24,28,16,4,22,5,11,8,21,7,10,9,30,23,6,31,32,19,12/E:(1,2)(7,8)(9,10)(29,30)/CRV:26.5/rA:32cCCCCCONCNNCSCCCCCCOCNCOCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s4;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	6.85012
Area:	694.161
Solvation:	-10.5039
Coulombic:	-66.2224

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	455.488
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.22
LogP (Chemaxon):	3.35

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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