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

C23H26N2O4S — CID 22553970

IUPAC6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(=O)NCc3ccc(OC(C)C)cc3)c2)SCCO1
InChIInChI=1S/C23H26N2O4S/c1-15(2)29-20-9-7-17(8-10-20)14-24-22(26)18-5-4-6-19(13-18)25-23(27)21-16(3)28-11-12-30-21/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyYMCGLQPCJPSDQN-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.34
Rot. Bonds7

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

6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553970) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553970
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(=O)NCc3ccc(OC(C)C)cc3)c2)SCCO1
InChIInChI=1S/C23H26N2O4S/c1-15(2)29-20-9-7-17(8-10-20)14-24-22(26)18-5-4-6-19(13-18)25-23(27)21-16(3)28-11-12-30-21/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyYMCGLQPCJPSDQN-UHFFFAOYSA-N
XLogP4.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554043
N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554105
N-benzyl-3-[[2-(4-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54822226
N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide
CID 54845454
N-[(4-propan-2-yloxyphenyl)methyl]-3-propoxybenzamide
CID 43911104
N-[3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 39228978
6-methyl-N-[4-[2-(3-methylbutylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554139
3-(2-ethoxyethoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911154
N-[(4-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704146
4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55589061
N-cyclohexyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide
CID 54845258
1-N-benzyl-4-N-(4-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109046741

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553970) is 6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2cccc(C(=O)NCc3ccc(OC(C)C)cc3)c2)SCCO1.
What is the InChIKey of 6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is YMCGLQPCJPSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15(2)29-20-9-7-17(8-10-20)14-24-22(26)18-5-4-6-19(13-18)25-23(27)21-16(3)28-11-12-30-21/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).