3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid

C17H17N3O5S — CID 119183712

IUPAC3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCc1csc(C2CCCN(C(=O)c3cc(C(=O)O)cc([N+](=O)[O-])c3)C2)n1
InChIInChI=1S/C17H17N3O5S/c1-10-9-26-15(18-10)11-3-2-4-19(8-11)16(21)12-5-13(17(22)23)7-14(6-12)20(24)25/h5-7,9,11H,2-4,8H2,1H3,(H,22,23)
InChIKeyCBABCNDDLJYOSX-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.08
Rot. Bonds4

About 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid

3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid (PubChem CID 119183712) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
PubChem CID119183712
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCc1csc(C2CCCN(C(=O)c3cc(C(=O)O)cc([N+](=O)[O-])c3)C2)n1
InChIInChI=1S/C17H17N3O5S/c1-10-9-26-15(18-10)11-3-2-4-19(8-11)16(21)12-5-13(17(22)23)7-14(6-12)20(24)25/h5-7,9,11H,2-4,8H2,1H3,(H,22,23)
InChIKeyCBABCNDDLJYOSX-UHFFFAOYSA-N
XLogP3.08
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.08
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

4-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119183715
3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
CID 120550849
3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119184809
3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
CID 155962765
4-[2-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470154
[3-(methoxymethyl)phenyl]-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95779039
[3-(methoxymethyl)phenyl]-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95779038
(5-ethyl-1,3-oxazol-4-yl)-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95779103
(3-methylfuran-2-yl)-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 86768617
[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95779008
2-methoxy-1-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95051897
4-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]benzoic acid
CID 119186414

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid (CID 119183712) is 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid is Cc1csc(C2CCCN(C(=O)c3cc(C(=O)O)cc([N+](=O)[O-])c3)C2)n1.
What is the InChIKey of 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The InChIKey is CBABCNDDLJYOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-10-9-26-15(18-10)11-3-2-4-19(8-11)16(21)12-5-13(17(22)23)7-14(6-12)20(24)25/h5-7,9,11H,2-4,8H2,1H3,(H,22,23).
What are the key properties of 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid has a molecular weight of 375.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119183712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).