4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide

C21H29N3O3S — CID 50777137

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)CS2
InChIInChI=1S/C21H29N3O3S/c1-3-22(4-2)21(27)16-9-10-18-17(13-16)24(20(26)15-28-18)14-19(25)23-11-7-5-6-8-12-23/h9-10,13H,3-8,11-12,14-15H2,1-2H3
InChIKeyKGIZVVFBUQYBDI-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.01
Rot. Bonds5

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 50777137) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID50777137
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)CS2
InChIInChI=1S/C21H29N3O3S/c1-3-22(4-2)21(27)16-9-10-18-17(13-16)24(20(26)15-28-18)14-19(25)23-11-7-5-6-8-12-23/h9-10,13H,3-8,11-12,14-15H2,1-2H3
InChIKeyKGIZVVFBUQYBDI-UHFFFAOYSA-N
XLogP3.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50776976
4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777316
N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776845
4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777285
N,N-diethyl-3-oxo-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50777221
N,N-diethyl-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 20932157
4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776945
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777384
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777153
4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776866
N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012387
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 50777258

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 50777137) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)CS2.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is KGIZVVFBUQYBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-3-22(4-2)21(27)16-9-10-18-17(13-16)24(20(26)15-28-18)14-19(25)23-11-7-5-6-8-12-23/h9-10,13H,3-8,11-12,14-15H2,1-2H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 50777137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).