N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

C19H23N5O3S — CID 97259948

IUPACN-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)NC2=NN(Cc3ccccc3)[C@@H](C)C2)no1
InChIInChI=1S/C19H23N5O3S/c1-13-8-16(22-24(13)10-15-6-4-3-5-7-15)20-18(25)11-28-12-19(26)21-17-9-14(2)27-23-17/h3-7,9,13H,8,10-12H2,1-2H3,(H,20,22,25)(H,21,23,26)/t13-/m0/s1
InChIKeyCXOPIFREVLTERT-ZDUSSCGKSA-N
MW401.49 g/mol
LogP2.38
Rot. Bonds7

About N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 97259948) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
PubChem CID97259948
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)NC2=NN(Cc3ccccc3)[C@@H](C)C2)no1
InChIInChI=1S/C19H23N5O3S/c1-13-8-16(22-24(13)10-15-6-4-3-5-7-15)20-18(25)11-28-12-19(26)21-17-9-14(2)27-23-17/h3-7,9,13H,8,10-12H2,1-2H3,(H,20,22,25)(H,21,23,26)/t13-/m0/s1
InChIKeyCXOPIFREVLTERT-ZDUSSCGKSA-N
XLogP2.38
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-(4-phenylmethoxyphenyl)acetamide
CID 9314271
2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 119218457
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 46553294
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid
CID 119201998
2-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30160191
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 20932177
2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 39594509
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466774
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17425092
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]acetic acid
CID 119171544
benzhydryl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466638
2-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 40727991

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (CID 97259948) is N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is Cc1cc(NC(=O)CSCC(=O)NC2=NN(Cc3ccccc3)[C@@H](C)C2)no1.
What is the InChIKey of N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is CXOPIFREVLTERT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-13-8-16(22-24(13)10-15-6-4-3-5-7-15)20-18(25)11-28-12-19(26)21-17-9-14(2)27-23-17/h3-7,9,13H,8,10-12H2,1-2H3,(H,20,22,25)(H,21,23,26)/t13-/m0/s1.
What are the key properties of N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 401.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-benzyl-3-methyl-3,4-dihydropyrazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 97259948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).