4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid

C17H19N3O3S — CID 168925345

IUPAC4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid
SMILESCN1CCC(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3)s2)CC1
InChIInChI=1S/C17H19N3O3S/c1-20-8-6-12(7-9-20)15(21)19-17-18-10-14(24-17)11-2-4-13(5-3-11)16(22)23/h2-5,10,12H,6-9H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyYCQRKUJSGVRYRF-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.79
Rot. Bonds4

About 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid

4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid (PubChem CID 168925345) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid
PubChem CID168925345
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid
SMILESCN1CCC(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3)s2)CC1
InChIInChI=1S/C17H19N3O3S/c1-20-8-6-12(7-9-20)15(21)19-17-18-10-14(24-17)11-2-4-13(5-3-11)16(22)23/h2-5,10,12H,6-9H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyYCQRKUJSGVRYRF-UHFFFAOYSA-N
XLogP2.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid (CID 168925345) is 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid is CN1CCC(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3)s2)CC1.
What is the InChIKey of 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid?
The InChIKey is YCQRKUJSGVRYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-20-8-6-12(7-9-20)15(21)19-17-18-10-14(24-17)11-2-4-13(5-3-11)16(22)23/h2-5,10,12H,6-9H2,1H3,(H,22,23)(H,18,19,21).
What are the key properties of 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid?
4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-methylpiperidine-4-carbonyl)amino]-1,3-thiazol-5-yl]benzoic acid is sourced from PubChem (CID 168925345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).