(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

C16H15N3O5S — CID 119174310

IUPAC(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)C1
InChIInChI=1S/C16H15N3O5S/c20-15(18-7-1-2-11(8-18)16(21)22)13-9-25-14(17-13)10-3-5-12(6-4-10)19(23)24/h3-6,9,11H,1-2,7-8H2,(H,21,22)/t11-/m0/s1
InChIKeyKWLUSZYRZYDDKO-NSHDSACASA-N
MW361.38 g/mol
LogP2.66
Rot. Bonds4

About (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119174310) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119174310
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)C1
InChIInChI=1S/C16H15N3O5S/c20-15(18-7-1-2-11(8-18)16(21)22)13-9-25-14(17-13)10-3-5-12(6-4-10)19(23)24/h3-6,9,11H,1-2,7-8H2,(H,21,22)/t11-/m0/s1
InChIKeyKWLUSZYRZYDDKO-NSHDSACASA-N
XLogP2.66
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.66
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

1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119112072
1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167775
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119595181
(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119364879
[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119397277
1-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167150
(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115734
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193
(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99623059
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354490

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (CID 119174310) is (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)C1.
What is the InChIKey of (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is KWLUSZYRZYDDKO-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O5S/c20-15(18-7-1-2-11(8-18)16(21)22)13-9-25-14(17-13)10-3-5-12(6-4-10)19(23)24/h3-6,9,11H,1-2,7-8H2,(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).