N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide

C25H28N2O4S — CID 42280111

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C25H28N2O4S/c1-17(2)20-10-6-19(7-11-20)15-27(22-12-13-32(29,30)16-22)25(28)23-14-24(31-26-23)21-8-4-18(3)5-9-21/h4-11,14,17,22H,12-13,15-16H2,1-3H3/t22-/m0/s1
InChIKeyKPKCIHGSUUZCPD-QFIPXVFZSA-N
MW452.58 g/mol
LogP4.60
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 42280111) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID42280111
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C25H28N2O4S/c1-17(2)20-10-6-19(7-11-20)15-27(22-12-13-32(29,30)16-22)25(28)23-14-24(31-26-23)21-8-4-18(3)5-9-21/h4-11,14,17,22H,12-13,15-16H2,1-3H3/t22-/m0/s1
InChIKeyKPKCIHGSUUZCPD-QFIPXVFZSA-N
XLogP4.60
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 17011920
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280183
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280199
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17013291
N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011074
N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 40870893
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279896
N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011941
N-[(3R)-1,1-dioxothiolan-3-yl]-7,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 26818949
N-(1,1-dioxothiolan-3-yl)-7,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 17013639
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide (CID 42280111) is N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is KPKCIHGSUUZCPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-17(2)20-10-6-19(7-11-20)15-27(22-12-13-32(29,30)16-22)25(28)23-14-24(31-26-23)21-8-4-18(3)5-9-21/h4-11,14,17,22H,12-13,15-16H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42280111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).