(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide

C22H25N5OS — CID 7988699

IUPAC(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C22H25N5OS/c1-16(21(28)24-19-9-5-6-10-19)29-22-26-25-20(18-11-13-23-14-12-18)27(22)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,16,19H,5-6,9-10,15H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyJRKPPAUGBCHDSY-INIZCTEOSA-N
MW407.54 g/mol
LogP3.93
Rot. Bonds7

About (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide

(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide (PubChem CID 7988699) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
PubChem CID7988699
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C22H25N5OS/c1-16(21(28)24-19-9-5-6-10-19)29-22-26-25-20(18-11-13-23-14-12-18)27(22)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,16,19H,5-6,9-10,15H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyJRKPPAUGBCHDSY-INIZCTEOSA-N
XLogP3.93
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylpropanamide
CID 18080306
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41291761
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41291756
(2S)-N-cyclohexyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40744742
methyl (2R)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 7988740
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979201
N-cyclopropyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25162120
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 18278924
ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 52513239
(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7284027
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 112785454
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide (CID 7988699) is (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide is C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide?
The InChIKey is JRKPPAUGBCHDSY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-16(21(28)24-19-9-5-6-10-19)29-22-26-25-20(18-11-13-23-14-12-18)27(22)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,16,19H,5-6,9-10,15H2,1H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide?
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide has a molecular weight of 407.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide is sourced from PubChem (CID 7988699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).