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

C16H17N3O3S — CID 733841

IUPACN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CCCCC1
InChIInChI=1S/C16H17N3O3S/c20-15(11-5-2-1-3-6-11)18-16-17-14(10-23-16)12-7-4-8-13(9-12)19(21)22/h4,7-11H,1-3,5-6H2,(H,17,18,20)
InChIKeyNDAQHBYUQFRNAY-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.24
Rot. Bonds4

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

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide (PubChem CID 733841) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
PubChem CID733841
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CCCCC1
InChIInChI=1S/C16H17N3O3S/c20-15(11-5-2-1-3-6-11)18-16-17-14(10-23-16)12-7-4-8-13(9-12)19(21)22/h4,7-11H,1-3,5-6H2,(H,17,18,20)
InChIKeyNDAQHBYUQFRNAY-UHFFFAOYSA-N
XLogP4.24
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900651
N-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712158
2-acetamido-2-cyclopentyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 55461517
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
N-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
CID 24505642
1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 60584227
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide
CID 97077643
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899067
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 41100082
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733842
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 24594668

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide (CID 733841) is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide is O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CCCCC1.
What is the InChIKey of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is NDAQHBYUQFRNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-15(11-5-2-1-3-6-11)18-16-17-14(10-23-16)12-7-4-8-13(9-12)19(21)22/h4,7-11H,1-3,5-6H2,(H,17,18,20).
What are the key properties of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 331.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 733841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).