(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C29H30N6O2S2 — CID 98280021

IUPAC(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1c(NC(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2CCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H30N6O2S2/c1-20-26(28(37)35(33(20)3)23-13-8-5-9-14-23)30-27(36)21(2)39-29-32-31-25(19-24-15-10-18-38-24)34(29)17-16-22-11-6-4-7-12-22/h4-15,18,21H,16-17,19H2,1-3H3,(H,30,36)/t21-/m1/s1
InChIKeyCPEHEZLNUVOZIG-OAQYLSRUSA-N
MW558.73 g/mol
LogP5.09
Rot. Bonds10

About (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 98280021) has the molecular formula C29H30N6O2S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID98280021
Molecular FormulaC29H30N6O2S2
Molecular Weight558.73 g/mol
Exact Mass558.19
IUPAC Name(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1c(NC(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2CCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H30N6O2S2/c1-20-26(28(37)35(33(20)3)23-13-8-5-9-14-23)30-27(36)21(2)39-29-32-31-25(19-24-15-10-18-38-24)34(29)17-16-22-11-6-4-7-12-22/h4-15,18,21H,16-17,19H2,1-3H3,(H,30,36)/t21-/m1/s1
InChIKeyCPEHEZLNUVOZIG-OAQYLSRUSA-N
XLogP5.09
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16541660
(2S)-N-cyclopropyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
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CID 51877844
N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112775908
(2S)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7278246
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40897983
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11038402
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8881609
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41037468
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16514150
N-(2-phenylethyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2433906

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 98280021) is (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1c(NC(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2CCc2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CPEHEZLNUVOZIG-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30N6O2S2/c1-20-26(28(37)35(33(20)3)23-13-8-5-9-14-23)30-27(36)21(2)39-29-32-31-25(19-24-15-10-18-38-24)34(29)17-16-22-11-6-4-7-12-22/h4-15,18,21H,16-17,19H2,1-3H3,(H,30,36)/t21-/m1/s1.
What are the key properties of (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 558.73 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 98280021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).