N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide

C16H22N2O4S — CID 95335063

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
SMILESCOc1ccc2c(c1)CCCN(C(=O)N[C@H]1CCS(=O)(=O)C1)C2
InChIInChI=1S/C16H22N2O4S/c1-22-15-5-4-13-10-18(7-2-3-12(13)9-15)16(19)17-14-6-8-23(20,21)11-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyYTXHNXCFEWUQIL-AWEZNQCLSA-N
MW338.43 g/mol
LogP1.34
Rot. Bonds2

About N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide (PubChem CID 95335063) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
PubChem CID95335063
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
SMILESCOc1ccc2c(c1)CCCN(C(=O)N[C@H]1CCS(=O)(=O)C1)C2
InChIInChI=1S/C16H22N2O4S/c1-22-15-5-4-13-10-18(7-2-3-12(13)9-15)16(19)17-14-6-8-23(20,21)11-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyYTXHNXCFEWUQIL-AWEZNQCLSA-N
XLogP1.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 34948559
N-(4,4-difluorooxolan-3-yl)-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 167859157
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
(2S)-2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(3R)-1,1-dioxothiolan-3-yl]butanamide
CID 35329287
N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
CID 2424807
N-cyclopentyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 38198162
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
5-chloro-N-(1,1-dioxothiolan-3-yl)-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 136547126
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 97203723
(3R)-3-acetamido-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 95271977
N-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxothiolan-3-amine
CID 79366111
1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95239873

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide (CID 95335063) is N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide is COc1ccc2c(c1)CCCN(C(=O)N[C@H]1CCS(=O)(=O)C1)C2.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The InChIKey is YTXHNXCFEWUQIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-22-15-5-4-13-10-18(7-2-3-12(13)9-15)16(19)17-14-6-8-23(20,21)11-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide is sourced from PubChem (CID 95335063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).