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

C28H29N5OS — CID 25408666

IUPACN-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nnc1-c1cccnc1
InChIInChI=1S/C28H29N5OS/c1-20-9-6-7-13-25(20)33-27(24-12-8-16-29-17-24)30-31-28(33)35-19-26(34)32(21(2)23-14-15-23)18-22-10-4-3-5-11-22/h3-13,16-17,21,23H,14-15,18-19H2,1-2H3/t21-/m0/s1
InChIKeyRYTGXTNZUMBBKB-NRFANRHFSA-N
MW483.64 g/mol
LogP5.56
Rot. Bonds9

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

N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 25408666) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID25408666
Molecular FormulaC28H29N5OS
Molecular Weight483.64 g/mol
Exact Mass483.21
IUPAC NameN-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nnc1-c1cccnc1
InChIInChI=1S/C28H29N5OS/c1-20-9-6-7-13-25(20)33-27(24-12-8-16-29-17-24)30-31-28(33)35-19-26(34)32(21(2)23-14-15-23)18-22-10-4-3-5-11-22/h3-13,16-17,21,23H,14-15,18-19H2,1-2H3/t21-/m0/s1
InChIKeyRYTGXTNZUMBBKB-NRFANRHFSA-N
XLogP5.56
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35592421
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2604312
N-(dicyclopropylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30982915
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 7991627
N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2081775
N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798935
N-(3-methylbutyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2604325
N-(cyanomethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 31096963
N-methyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41042492
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24521007
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 25408666) is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)nnc1-c1cccnc1.
What is the InChIKey of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RYTGXTNZUMBBKB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-20-9-6-7-13-25(20)33-27(24-12-8-16-29-17-24)30-31-28(33)35-19-26(34)32(21(2)23-14-15-23)18-22-10-4-3-5-11-22/h3-13,16-17,21,23H,14-15,18-19H2,1-2H3/t21-/m0/s1.
What are the key properties of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 483.64 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 25408666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).