N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide

C22H21N3O3S — CID 8892618

IUPACN-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide
SMILESCc1cccc(N(C(=O)C2CCCC2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C22H21N3O3S/c1-15-5-4-8-19(13-15)24(21(26)17-6-2-3-7-17)22-23-20(14-29-22)16-9-11-18(12-10-16)25(27)28/h4-5,8-14,17H,2-3,6-7H2,1H3
InChIKeyIVIVGMQXMGVPRQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.88
Rot. Bonds5

About N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide

N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide (PubChem CID 8892618) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide
PubChem CID8892618
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide
SMILESCc1cccc(N(C(=O)C2CCCC2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C22H21N3O3S/c1-15-5-4-8-19(13-15)24(21(26)17-6-2-3-7-17)22-23-20(14-29-22)16-9-11-18(12-10-16)25(27)28/h4-5,8-14,17H,2-3,6-7H2,1H3
InChIKeyIVIVGMQXMGVPRQ-UHFFFAOYSA-N
XLogP5.88
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2554505
2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 4965712
N-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 4843850
N-(3,5-dimethylphenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 4878097
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide
CID 68911635
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-methylcyclohexanecarboxamide
CID 1175967
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
CID 59642236
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
CID 671903
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide;ethane
CID 143136668
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610
4-nitro-N'-phenyl-N'-(4-phenyl-1,3-thiazol-2-yl)benzohydrazide
CID 68604161

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide (CID 8892618) is N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide is Cc1cccc(N(C(=O)C2CCCC2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1.
What is the InChIKey of N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide?
The InChIKey is IVIVGMQXMGVPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15-5-4-8-19(13-15)24(21(26)17-6-2-3-7-17)22-23-20(14-29-22)16-9-11-18(12-10-16)25(27)28/h4-5,8-14,17H,2-3,6-7H2,1H3.
What are the key properties of N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide?
N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide has a molecular weight of 407.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 8892618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).