2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C26H27N5O3S — CID 112819344

IUPAC2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cccc(-c2cc(NC(=O)CSC(C)C(=O)Nc3cc(C)on3)n(Cc3ccccc3)n2)c1
InChIInChI=1S/C26H27N5O3S/c1-17-8-7-11-21(12-17)22-14-24(31(29-22)15-20-9-5-4-6-10-20)28-25(32)16-35-19(3)26(33)27-23-13-18(2)34-30-23/h4-14,19H,15-16H2,1-3H3,(H,28,32)(H,27,30,33)
InChIKeyQMSMHAHVNQVUGY-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.90
Rot. Bonds9

About 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 112819344) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID112819344
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cccc(-c2cc(NC(=O)CSC(C)C(=O)Nc3cc(C)on3)n(Cc3ccccc3)n2)c1
InChIInChI=1S/C26H27N5O3S/c1-17-8-7-11-21(12-17)22-14-24(31(29-22)15-20-9-5-4-6-10-20)28-25(32)16-35-19(3)26(33)27-23-13-18(2)34-30-23/h4-14,19H,15-16H2,1-3H3,(H,28,32)(H,27,30,33)
InChIKeyQMSMHAHVNQVUGY-UHFFFAOYSA-N
XLogP4.90
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7935200
(2R)-2-benzylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9459484
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(2-phenylhydrazinyl)ethyl]sulfanylpropanamide
CID 78774726
2-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]-N-propan-2-ylbenzamide
CID 55672687
2-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 112760871
2-[2-[[3-(4-ethylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 56529980
2-[2-[2-(ethylaminomethyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119440797
2-[2-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 24981644
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanylpropanamide
CID 55503347
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylpropanamide
CID 40882881
2-[2-[(2-amino-2-phenylethyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119529575

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 112819344) is 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cccc(-c2cc(NC(=O)CSC(C)C(=O)Nc3cc(C)on3)n(Cc3ccccc3)n2)c1.
What is the InChIKey of 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is QMSMHAHVNQVUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-8-7-11-21(12-17)22-14-24(31(29-22)15-20-9-5-4-6-10-20)28-25(32)16-35-19(3)26(33)27-23-13-18(2)34-30-23/h4-14,19H,15-16H2,1-3H3,(H,28,32)(H,27,30,33).
What are the key properties of 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 489.60 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-benzyl-3-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 112819344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).