2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C14H20N4O3S — CID 95287727

IUPAC2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N[C@@H](C#N)CC(C)C)no1
InChIInChI=1S/C14H20N4O3S/c1-9(2)4-11(6-15)16-13(19)7-22-8-14(20)17-12-5-10(3)21-18-12/h5,9,11H,4,7-8H2,1-3H3,(H,16,19)(H,17,18,20)/t11-/m1/s1
InChIKeyKVBASADQVLXOMC-LLVKDONJSA-N
MW324.41 g/mol
LogP1.71
Rot. Bonds8

About 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 95287727) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID95287727
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N[C@@H](C#N)CC(C)C)no1
InChIInChI=1S/C14H20N4O3S/c1-9(2)4-11(6-15)16-13(19)7-22-8-14(20)17-12-5-10(3)21-18-12/h5,9,11H,4,7-8H2,1-3H3,(H,16,19)(H,17,18,20)/t11-/m1/s1
InChIKeyKVBASADQVLXOMC-LLVKDONJSA-N
XLogP1.71
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide with MolForge

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Related Compounds

N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 31334149
4-methyl-2-[[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]methyl]pentanoic acid
CID 119253439
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]ethyl]sulfanylacetamide
CID 36612644
2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 55390769
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]acetic acid
CID 119171544
N-(2,5-dimethylphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 26500071
N-[(4-cyanophenyl)methyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 134043287
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-pyridin-4-ylacetamide
CID 32921547
(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031229
(2R)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141655
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17425092
N-(4-methoxyphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 40589293

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 95287727) is 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSCC(=O)N[C@@H](C#N)CC(C)C)no1.
What is the InChIKey of 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is KVBASADQVLXOMC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-9(2)4-11(6-15)16-13(19)7-22-8-14(20)17-12-5-10(3)21-18-12/h5,9,11H,4,7-8H2,1-3H3,(H,16,19)(H,17,18,20)/t11-/m1/s1.
What are the key properties of 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 324.41 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 95287727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).