N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C23H25ClN2O4S — CID 92704960

IUPACN-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C23H25ClN2O4S/c1-14(16-7-5-4-6-8-16)13-25-22(27)17-11-18(24)19(12-20(17)29-3)26-23(28)21-15(2)30-9-10-31-21/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyUCJVXFHQSHEXAG-AWEZNQCLSA-N
MW460.98 g/mol
LogP4.82
Rot. Bonds7

About N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 92704960) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID92704960
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC NameN-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C23H25ClN2O4S/c1-14(16-7-5-4-6-8-16)13-25-22(27)17-11-18(24)19(12-20(17)29-3)26-23(28)21-15(2)30-9-10-31-21/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyUCJVXFHQSHEXAG-AWEZNQCLSA-N
XLogP4.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 92704960) is N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NC[C@H](C)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is UCJVXFHQSHEXAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-14(16-7-5-4-6-8-16)13-25-22(27)17-11-18(24)19(12-20(17)29-3)26-23(28)21-15(2)30-9-10-31-21/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,27)(H,26,28)/t14-/m0/s1.
What are the key properties of N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 460.98 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 92704960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).