(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C18H27N3O5S — CID 38103410

IUPAC(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@@H](C(=O)NCCCN2CCOCC2)Oc2ccccc21
InChIInChI=1S/C18H27N3O5S/c1-27(23,24)21-10-7-17(26-16-6-3-2-5-15(16)21)18(22)19-8-4-9-20-11-13-25-14-12-20/h2-3,5-6,17H,4,7-14H2,1H3,(H,19,22)/t17-/m0/s1
InChIKeyLPUABCXOVICTCS-KRWDZBQOSA-N
MW397.50 g/mol
LogP0.44
Rot. Bonds6

About (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 38103410) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID38103410
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@@H](C(=O)NCCCN2CCOCC2)Oc2ccccc21
InChIInChI=1S/C18H27N3O5S/c1-27(23,24)21-10-7-17(26-16-6-3-2-5-15(16)21)18(22)19-8-4-9-20-11-13-25-14-12-20/h2-3,5-6,17H,4,7-14H2,1H3,(H,19,22)/t17-/m0/s1
InChIKeyLPUABCXOVICTCS-KRWDZBQOSA-N
XLogP0.44
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677215
7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925949
(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
(2R)-6-methyl-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38103400
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
(2R)-6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28632153
6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885421
(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491086
(2S)-N-[3-(4-fluorophenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020485
(2S)-N-(2-benzylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491117
(2R)-N-(2-cyclopentylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125052140
5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133210536

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 38103410) is (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CC[C@@H](C(=O)NCCCN2CCOCC2)Oc2ccccc21.
What is the InChIKey of (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is LPUABCXOVICTCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-27(23,24)21-10-7-17(26-16-6-3-2-5-15(16)21)18(22)19-8-4-9-20-11-13-25-14-12-20/h2-3,5-6,17H,4,7-14H2,1H3,(H,19,22)/t17-/m0/s1.
What are the key properties of (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 38103410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).