(2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide

C19H22ClN5O2S — CID 9340566

IUPAC(2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide
SMILESC=CCn1c(SCC(=O)N2CCCC[C@H]2C(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5O2S/c1-2-10-25-18(13-6-8-14(20)9-7-13)22-23-19(25)28-12-16(26)24-11-4-3-5-15(24)17(21)27/h2,6-9,15H,1,3-5,10-12H2,(H2,21,27)/t15-/m0/s1
InChIKeyMWAIASXQNUKTAG-HNNXBMFYSA-N
MW419.94 g/mol
LogP2.74
Rot. Bonds7

About (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide

(2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide (PubChem CID 9340566) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide
PubChem CID9340566
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC Name(2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide
SMILESC=CCn1c(SCC(=O)N2CCCC[C@H]2C(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5O2S/c1-2-10-25-18(13-6-8-14(20)9-7-13)22-23-19(25)28-12-16(26)24-11-4-3-5-15(24)17(21)27/h2,6-9,15H,1,3-5,10-12H2,(H2,21,27)/t15-/m0/s1
InChIKeyMWAIASXQNUKTAG-HNNXBMFYSA-N
XLogP2.74
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 40748115
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55319632
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 78762854
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9069562
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25499613
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239257
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16505696
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78494957
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7869592
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 4817445
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 78764518

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide (CID 9340566) is (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide is C=CCn1c(SCC(=O)N2CCCC[C@H]2C(N)=O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide?
The InChIKey is MWAIASXQNUKTAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22ClN5O2S/c1-2-10-25-18(13-6-8-14(20)9-7-13)22-23-19(25)28-12-16(26)24-11-4-3-5-15(24)17(21)27/h2,6-9,15H,1,3-5,10-12H2,(H2,21,27)/t15-/m0/s1.
What are the key properties of (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide?
(2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide has a molecular weight of 419.94 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 9340566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).