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

C26H27N5OS — CID 40891721

IUPAC(2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27N5OS/c1-20(33-26-29-28-24(30(26)2)23-13-16-27-17-14-23)25(32)31(19-22-11-7-4-8-12-22)18-15-21-9-5-3-6-10-21/h3-14,16-17,20H,15,18-19H2,1-2H3/t20-/m0/s1
InChIKeyRCYBTLKXMNNAOR-FQEVSTJZSA-N
MW457.60 g/mol
LogP4.63
Rot. Bonds9

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

(2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 40891721) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID40891721
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name(2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27N5OS/c1-20(33-26-29-28-24(30(26)2)23-13-16-27-17-14-23)25(32)31(19-22-11-7-4-8-12-22)18-15-21-9-5-3-6-10-21/h3-14,16-17,20H,15,18-19H2,1-2H3/t20-/m0/s1
InChIKeyRCYBTLKXMNNAOR-FQEVSTJZSA-N
XLogP4.63
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dibenzyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16518713
N-benzyl-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140599
N-benzyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764675
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895146
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
(2S)-N-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41074819
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
CID 78763589
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylpropanamide
CID 42973650
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739893
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 8935007
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of (2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide (CID 40891721) is (2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide is C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is RCYBTLKXMNNAOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-20(33-26-29-28-24(30(26)2)23-13-16-27-17-14-23)25(32)31(19-22-11-7-4-8-12-22)18-15-21-9-5-3-6-10-21/h3-14,16-17,20H,15,18-19H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
(2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 457.60 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 40891721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).