(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid

C16H18N4O3S — CID 138028577

IUPAC(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)C1
InChIInChI=1S/C16H18N4O3S/c21-14(20-7-1-2-13(8-20)15(22)23)12-5-3-11(4-6-12)9-24-16-17-10-18-19-16/h3-6,10,13H,1-2,7-9H2,(H,22,23)(H,17,18,19)/t13-/m0/s1
InChIKeyIXDOJGWRDCUEPK-ZDUSSCGKSA-N
MW346.41 g/mol
LogP2.03
Rot. Bonds5

About (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid

(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 138028577) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID138028577
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)C1
InChIInChI=1S/C16H18N4O3S/c21-14(20-7-1-2-13(8-20)15(22)23)12-5-3-11(4-6-12)9-24-16-17-10-18-19-16/h3-6,10,13H,1-2,7-9H2,(H,22,23)(H,17,18,19)/t13-/m0/s1
InChIKeyIXDOJGWRDCUEPK-ZDUSSCGKSA-N
XLogP2.03
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690
1-[4-(aminomethyl)benzoyl]piperidine-3-carboxylic acid
CID 61157537
(3R)-1-[4-(2-aminoethyl)benzoyl]piperidine-3-carboxylic acid
CID 81120282
(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
CID 98019288
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 24596001
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
N-propyl-2-[4-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperazin-1-yl]acetamide
CID 55372574
N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119449836
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 86966207
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 134063525
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 40810762
1-[4-(cyclopropylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119167329

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid (CID 138028577) is (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)C1.
What is the InChIKey of (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is IXDOJGWRDCUEPK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-14(20-7-1-2-13(8-20)15(22)23)12-5-3-11(4-6-12)9-24-16-17-10-18-19-16/h3-6,10,13H,1-2,7-9H2,(H,22,23)(H,17,18,19)/t13-/m0/s1.
What are the key properties of (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid?
(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 138028577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).