methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane

C20H28N2O5S — CID 158354642

IUPACmethyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCN(C(C)=O)CC1)C2.S
InChIInChI=1S/C20H26N2O5.H2S/c1-13-12-27-18-10-16(20(25)26-3)4-5-17(18)11-22(13)19(24)15-6-8-21(9-7-15)14(2)23;/h4-5,10,13,15H,6-9,11-12H2,1-3H3;1H2/t13-;/m0./s1
InChIKeyGSSRTDRBKFAIBN-ZOWNYOTGSA-N
MW408.52 g/mol
LogP1.95
Rot. Bonds2

About methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane

methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane (PubChem CID 158354642) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
PubChem CID158354642
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Namemethyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCN(C(C)=O)CC1)C2.S
InChIInChI=1S/C20H26N2O5.H2S/c1-13-12-27-18-10-16(20(25)26-3)4-5-17(18)11-22(13)19(24)15-6-8-21(9-7-15)14(2)23;/h4-5,10,13,15H,6-9,11-12H2,1-3H3;1H2/t13-;/m0./s1
InChIKeyGSSRTDRBKFAIBN-ZOWNYOTGSA-N
XLogP1.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane with MolForge

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

Launch Full Analysis

Related Compounds

4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440085
methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 166798398
3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440105
(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510
3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid
CID 122438236
(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440523
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161459272
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?
The IUPAC name of methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane (CID 158354642) is methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane.
What is the SMILES notation for methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?
The canonical SMILES for methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane is COC(=O)c1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCN(C(C)=O)CC1)C2.S.
What is the InChIKey of methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?
The InChIKey is GSSRTDRBKFAIBN-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H26N2O5.H2S/c1-13-12-27-18-10-16(20(25)26-3)4-5-17(18)11-22(13)19(24)15-6-8-21(9-7-15)14(2)23;/h4-5,10,13,15H,6-9,11-12H2,1-3H3;1H2/t13-;/m0./s1.
What are the key properties of methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane has a molecular weight of 408.52 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane is sourced from PubChem (CID 158354642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).