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

C23H25ClN2O5S — CID 22554103

IUPACN-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2Cl)cc1OC
InChIInChI=1S/C23H25ClN2O5S/c1-14-21(32-11-10-31-14)23(28)26-16-5-6-17(18(24)13-16)22(27)25-9-8-15-4-7-19(29-2)20(12-15)30-3/h4-7,12-13H,8-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyVNXLBCLPWHCBJS-UHFFFAOYSA-N
MW476.98 g/mol
LogP4.26
Rot. Bonds8

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

N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554103) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554103
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC NameN-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2Cl)cc1OC
InChIInChI=1S/C23H25ClN2O5S/c1-14-21(32-11-10-31-14)23(28)26-16-5-6-17(18(24)13-16)22(27)25-9-8-15-4-7-19(29-2)20(12-15)30-3/h4-7,12-13H,8-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyVNXLBCLPWHCBJS-UHFFFAOYSA-N
XLogP4.26
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554105
N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554044
N-[3-chloro-4-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554113
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 110763510
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42568975
2-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-(methanesulfonamido)benzamide
CID 43885687
N'-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2250005
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554043
6-methyl-N-[2-[2-(4-methylsulfanylphenyl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553857
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554139
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-methylphenyl)urea
CID 60544439

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554103) is N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is COc1ccc(CCNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2Cl)cc1OC.
What is the InChIKey of N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is VNXLBCLPWHCBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-14-21(32-11-10-31-14)23(28)26-16-5-6-17(18(24)13-16)22(27)25-9-8-15-4-7-19(29-2)20(12-15)30-3/h4-7,12-13H,8-11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 476.98 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).