N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide

C30H28N4O4S2 — CID 19712158

IUPACN-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C30H28N4O4S2/c35-28(21-10-5-2-6-11-21)31-23-14-16-25(17-15-23)40-27(20-8-3-1-4-9-20)29(36)33-30-32-26(19-39-30)22-12-7-13-24(18-22)34(37)38/h1,3-4,7-9,12-19,21,27H,2,5-6,10-11H2,(H,31,35)(H,32,33,36)
InChIKeyNVGROYXSGGNIPW-UHFFFAOYSA-N
MW572.71 g/mol
LogP7.71
Rot. Bonds9

About N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide

N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 19712158) has the molecular formula C30H28N4O4S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID19712158
Molecular FormulaC30H28N4O4S2
Molecular Weight572.71 g/mol
Exact Mass572.16
IUPAC NameN-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C30H28N4O4S2/c35-28(21-10-5-2-6-11-21)31-23-14-16-25(17-15-23)40-27(20-8-3-1-4-9-20)29(36)33-30-32-26(19-39-30)22-12-7-13-24(18-22)34(37)38/h1,3-4,7-9,12-19,21,27H,2,5-6,10-11H2,(H,31,35)(H,32,33,36)
InChIKeyNVGROYXSGGNIPW-UHFFFAOYSA-N
XLogP7.71
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712154
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900651
2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 18894515
N-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712121
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899067
(E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895389
N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712126
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900702
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899103
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191333
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22192035

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (CID 19712158) is N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)cc1)C1CCCCC1.
What is the InChIKey of N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is NVGROYXSGGNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S2/c35-28(21-10-5-2-6-11-21)31-23-14-16-25(17-15-23)40-27(20-8-3-1-4-9-20)29(36)33-30-32-26(19-39-30)22-12-7-13-24(18-22)34(37)38/h1,3-4,7-9,12-19,21,27H,2,5-6,10-11H2,(H,31,35)(H,32,33,36).
What are the key properties of N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?
N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 572.71 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 19712158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).