5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C23H29N3O4S — CID 46774259

IUPAC5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCCC3)cc2)Oc2ccccc21
InChIInChI=1S/C23H29N3O4S/c1-31(28,29)26-16-13-22(30-21-8-4-3-7-20(21)26)23(27)24-17-18-9-11-19(12-10-18)25-14-5-2-6-15-25/h3-4,7-12,22H,2,5-6,13-17H2,1H3,(H,24,27)
InChIKeySWCTVECXQLEGIA-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.91
Rot. Bonds5

About 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 46774259) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID46774259
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCCC3)cc2)Oc2ccccc21
InChIInChI=1S/C23H29N3O4S/c1-31(28,29)26-16-13-22(30-21-8-4-3-7-20(21)26)23(27)24-17-18-9-11-19(12-10-18)25-14-5-2-6-15-25/h3-4,7-12,22H,2,5-6,13-17H2,1H3,(H,24,27)
InChIKeySWCTVECXQLEGIA-UHFFFAOYSA-N
XLogP2.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491298
4-methylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46774305
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117
(2S)-6-chloro-4-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28572068
7-methyl-N-[(4-methylphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098396
(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081278
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151
(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(2S)-N-[3-(4-fluorophenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020485
(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491086

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 46774259) is 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCCC3)cc2)Oc2ccccc21.
What is the InChIKey of 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is SWCTVECXQLEGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-31(28,29)26-16-13-22(30-21-8-4-3-7-20(21)26)23(27)24-17-18-9-11-19(12-10-18)25-14-5-2-6-15-25/h3-4,7-12,22H,2,5-6,13-17H2,1H3,(H,24,27).
What are the key properties of 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 46774259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).