4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide

C17H20N4O3S — CID 8919608

IUPAC4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1cnc(NC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H20N4O3S/c1-11-4-3-7-20(10-11)14-6-5-13(8-15(14)21(23)24)16(22)19-17-18-9-12(2)25-17/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,19,22)/t11-/m0/s1
InChIKeySMBCKCZCBWAUCQ-NSHDSACASA-N
MW360.44 g/mol
LogP3.85
Rot. Bonds4

About 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide

4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide (PubChem CID 8919608) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
PubChem CID8919608
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1cnc(NC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H20N4O3S/c1-11-4-3-7-20(10-11)14-6-5-13(8-15(14)21(23)24)16(22)19-17-18-9-12(2)25-17/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,19,22)/t11-/m0/s1
InChIKeySMBCKCZCBWAUCQ-NSHDSACASA-N
XLogP3.85
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551443
N-(5-methyl-1,3-thiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4314491
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxamide
CID 25333334
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880779
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide (CID 8919608) is 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide is Cc1cnc(NC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is SMBCKCZCBWAUCQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-4-3-7-20(10-11)14-6-5-13(8-15(14)21(23)24)16(22)19-17-18-9-12(2)25-17/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,19,22)/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 360.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 8919608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).