N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

C13H21N3O3S — CID 31334149

IUPACN-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)NCCC(C)C)no1
InChIInChI=1S/C13H21N3O3S/c1-9(2)4-5-14-12(17)7-20-8-13(18)15-11-6-10(3)19-16-11/h6,9H,4-5,7-8H2,1-3H3,(H,14,17)(H,15,16,18)
InChIKeyODQCTJBANMJAPN-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.82
Rot. Bonds8

About N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 31334149) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
PubChem CID31334149
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)NCCC(C)C)no1
InChIInChI=1S/C13H21N3O3S/c1-9(2)4-5-14-12(17)7-20-8-13(18)15-11-6-10(3)19-16-11/h6,9H,4-5,7-8H2,1-3H3,(H,14,17)(H,15,16,18)
InChIKeyODQCTJBANMJAPN-UHFFFAOYSA-N
XLogP1.82
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
CID 52514427
N-[2-(ethylamino)ethyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 119509398
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]acetic acid
CID 119171544
4-methyl-2-[[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]methyl]pentanoic acid
CID 119253439
1-N-(3-methylbutyl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109048706
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-(2-piperazin-1-ylethyl)acetamide
CID 119449112
2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 95287727
N-(2,5-dimethylphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 26500071
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-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 154752574
(2R)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141655
(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031229

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (CID 31334149) is N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is Cc1cc(NC(=O)CSCC(=O)NCCC(C)C)no1.
What is the InChIKey of N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is ODQCTJBANMJAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(2)4-5-14-12(17)7-20-8-13(18)15-11-6-10(3)19-16-11/h6,9H,4-5,7-8H2,1-3H3,(H,14,17)(H,15,16,18).
What are the key properties of N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 299.40 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 31334149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).