2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C22H31N3O3S — CID 55390769

IUPAC2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)NC(c2ccc(CC(C)C)cc2)C(C)C)no1
InChIInChI=1S/C22H31N3O3S/c1-14(2)10-17-6-8-18(9-7-17)22(15(3)4)24-21(27)13-29-12-20(26)23-19-11-16(5)28-25-19/h6-9,11,14-15,22H,10,12-13H2,1-5H3,(H,24,27)(H,23,25,26)
InChIKeyQNALLZFLECXCBO-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.37
Rot. Bonds10

About 2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 55390769) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID55390769
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)NC(c2ccc(CC(C)C)cc2)C(C)C)no1
InChIInChI=1S/C22H31N3O3S/c1-14(2)10-17-6-8-18(9-7-17)22(15(3)4)24-21(27)13-29-12-20(26)23-19-11-16(5)28-25-19/h6-9,11,14-15,22H,10,12-13H2,1-5H3,(H,24,27)(H,23,25,26)
InChIKeyQNALLZFLECXCBO-UHFFFAOYSA-N
XLogP4.37
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 46649910
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]ethyl]sulfanylacetamide
CID 36612644
N-(3-methylbutyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 31334149
2-[2-[[(1R)-1-cyano-3-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 95287727
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 56544891
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]acetic acid
CID 119171544
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 969776
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-pyridin-4-ylacetamide
CID 32921547
(4-methylphenyl)methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466617
N-(3-methylphenyl)-2-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 9437356
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
CID 52514427
2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 39594509

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 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) is 2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSCC(=O)NC(c2ccc(CC(C)C)cc2)C(C)C)no1.
What is the InChIKey of 2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is QNALLZFLECXCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-14(2)10-17-6-8-18(9-7-17)22(15(3)4)24-21(27)13-29-12-20(26)23-19-11-16(5)28-25-19/h6-9,11,14-15,22H,10,12-13H2,1-5H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 417.58 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 55390769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).