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

C20H19ClN2O3S — CID 22554043

IUPACN-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)SCCO1
InChIInChI=1S/C20H19ClN2O3S/c1-13-18(27-11-10-26-13)20(25)23-17-8-4-15(5-9-17)19(24)22-12-14-2-6-16(21)7-3-14/h2-9H,10-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyOVDHMAKIJJUUIE-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.20
Rot. Bonds5

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

N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554043) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554043
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC NameN-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)SCCO1
InChIInChI=1S/C20H19ClN2O3S/c1-13-18(27-11-10-26-13)20(25)23-17-8-4-15(5-9-17)19(24)22-12-14-2-6-16(21)7-3-14/h2-9H,10-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyOVDHMAKIJJUUIE-UHFFFAOYSA-N
XLogP4.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554044
N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554105
N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553893
6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553970
6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554073
N-[4-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554160
N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554151
6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554139
N-[[4-(carbamoylamino)phenyl]methyl]-4-chlorobenzamide
CID 52552945
1-N-[(4-chlorophenyl)methyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047359
N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954918
6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554078

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554043) is N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)SCCO1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is OVDHMAKIJJUUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-13-18(27-11-10-26-13)20(25)23-17-8-4-15(5-9-17)19(24)22-12-14-2-6-16(21)7-3-14/h2-9H,10-12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 402.90 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).