(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide

C17H23N5O2S — CID 97334567

IUPAC(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide
SMILESCCn1cnnc1[C@H]1CCCN(C(=O)Nc2ccc([S@@](C)=O)cc2)C1
InChIInChI=1S/C17H23N5O2S/c1-3-21-12-18-20-16(21)13-5-4-10-22(11-13)17(23)19-14-6-8-15(9-7-14)25(2)24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,19,23)/t13-,25+/m0/s1
InChIKeyCGDOXVMFUQXBLH-ZJWNCGCPSA-N
MW361.47 g/mol
LogP2.45
Rot. Bonds4

About (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide

(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide (PubChem CID 97334567) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide
PubChem CID97334567
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide
SMILESCCn1cnnc1[C@H]1CCCN(C(=O)Nc2ccc([S@@](C)=O)cc2)C1
InChIInChI=1S/C17H23N5O2S/c1-3-21-12-18-20-16(21)13-5-4-10-22(11-13)17(23)19-14-6-8-15(9-7-14)25(2)24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,19,23)/t13-,25+/m0/s1
InChIKeyCGDOXVMFUQXBLH-ZJWNCGCPSA-N
XLogP2.45
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97349988
(3R)-N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97258239
N-(1-tert-butylpyrazol-4-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75476594
N-(2-ethyl-6-methylphenyl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75443272
(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]piperidine-1-carboxamide
CID 97257410
(3R)-3-(1-ethylimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 97121117
[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192735
1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 111538179
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2-ethylpyrimidin-5-yl)piperidine-1-carboxamide
CID 75502081
6-cyclopropyl-3-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 136563629
(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-thiophen-3-ylpiperidine-1-carboxamide
CID 97349966
N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 70765081

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide (CID 97334567) is (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide is CCn1cnnc1[C@H]1CCCN(C(=O)Nc2ccc([S@@](C)=O)cc2)C1.
What is the InChIKey of (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide?
The InChIKey is CGDOXVMFUQXBLH-ZJWNCGCPSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-3-21-12-18-20-16(21)13-5-4-10-22(11-13)17(23)19-14-6-8-15(9-7-14)25(2)24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,19,23)/t13-,25+/m0/s1.
What are the key properties of (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide?
(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 97334567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).