N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C21H21ClN2O4S — CID 22554105

IUPACN-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-13-19(29-10-9-28-13)21(26)24-15-5-8-17(18(22)11-15)20(25)23-12-14-3-6-16(27-2)7-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWKHQEVPFPIPATR-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.21
Rot. Bonds6

About N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554105) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554105
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC NameN-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-13-19(29-10-9-28-13)21(26)24-15-5-8-17(18(22)11-15)20(25)23-12-14-3-6-16(27-2)7-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWKHQEVPFPIPATR-UHFFFAOYSA-N
XLogP4.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554103
N-[3-chloro-4-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554113
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554043
2-chloro-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 110763493
N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553893
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554151
2-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 110763497
N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554044
6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554139
7-methoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812704
1-N-[(4-chlorophenyl)methyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047359

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554105) is N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is COc1ccc(CNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2Cl)cc1.
What is the InChIKey of N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is WKHQEVPFPIPATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-13-19(29-10-9-28-13)21(26)24-15-5-8-17(18(22)11-15)20(25)23-12-14-3-6-16(27-2)7-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 432.93 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).