N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide

C22H21ClN2O4S — CID 42280199

IUPACN-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-15-6-8-16(9-7-15)21-12-20(24-29-21)22(26)25(18-10-11-30(27,28)14-18)13-17-4-2-3-5-19(17)23/h2-9,12,18H,10-11,13-14H2,1H3/t18-/m1/s1
InChIKeyPPKBSXSAAPJDKF-GOSISDBHSA-N
MW444.94 g/mol
LogP4.13
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide

N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 42280199) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID42280199
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-15-6-8-16(9-7-15)21-12-20(24-29-21)22(26)25(18-10-11-30(27,28)14-18)13-17-4-2-3-5-19(17)23/h2-9,12,18H,10-11,13-14H2,1H3/t18-/m1/s1
InChIKeyPPKBSXSAAPJDKF-GOSISDBHSA-N
XLogP4.13
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280111
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17013291
N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280183
N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 35180514
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279896
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 40775812
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011050
5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 17011920
N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011074
N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011856
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 7741244

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide (CID 42280199) is N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)no2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is PPKBSXSAAPJDKF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-15-6-8-16(9-7-15)21-12-20(24-29-21)22(26)25(18-10-11-30(27,28)14-18)13-17-4-2-3-5-19(17)23/h2-9,12,18H,10-11,13-14H2,1H3/t18-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42280199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).