(2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C19H25N5O3S2 — CID 41155703

IUPAC(2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H25N5O3S2/c1-3-11-23-14-20-22-19(23)28-15(2)18(25)21-16-7-9-17(10-8-16)29(26,27)24-12-5-4-6-13-24/h3,7-10,14-15H,1,4-6,11-13H2,2H3,(H,21,25)/t15-/m0/s1
InChIKeyNYWQQSJLVUCOPT-HNNXBMFYSA-N
MW435.58 g/mol
LogP2.76
Rot. Bonds8

About (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 41155703) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID41155703
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC Name(2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H25N5O3S2/c1-3-11-23-14-20-22-19(23)28-15(2)18(25)21-16-7-9-17(10-8-16)29(26,27)24-12-5-4-6-13-24/h3,7-10,14-15H,1,4-6,11-13H2,2H3,(H,21,25)/t15-/m0/s1
InChIKeyNYWQQSJLVUCOPT-HNNXBMFYSA-N
XLogP2.76
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739414
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40529308
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 25437973
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9454335
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 42975704
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide
CID 47081584
2-(4-bromophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4821866
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7284377
(2S)-2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7825678
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40862433
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41183132

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 41155703) is (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is NYWQQSJLVUCOPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c1-3-11-23-14-20-22-19(23)28-15(2)18(25)21-16-7-9-17(10-8-16)29(26,27)24-12-5-4-6-13-24/h3,7-10,14-15H,1,4-6,11-13H2,2H3,(H,21,25)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 435.58 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 41155703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).