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

C23H33N3O3S — CID 50777316

IUPAC4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NC1CCCCCCC1)C(=O)CS2
InChIInChI=1S/C23H33N3O3S/c1-3-25(4-2)23(29)17-12-13-20-19(14-17)26(22(28)16-30-20)15-21(27)24-18-10-8-6-5-7-9-11-18/h12-14,18H,3-11,15-16H2,1-2H3,(H,24,27)
InChIKeyDCSKXDIIEBBBBJ-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.84
Rot. Bonds6

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

4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 50777316) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID50777316
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NC1CCCCCCC1)C(=O)CS2
InChIInChI=1S/C23H33N3O3S/c1-3-25(4-2)23(29)17-12-13-20-19(14-17)26(22(28)16-30-20)15-21(27)24-18-10-8-6-5-7-9-11-18/h12-14,18H,3-11,15-16H2,1-2H3,(H,24,27)
InChIKeyDCSKXDIIEBBBBJ-UHFFFAOYSA-N
XLogP3.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776866
N,N-diethyl-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50776976
N,N-diethyl-3-oxo-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50777221
4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777137
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
(6aS)-5-[2-(cyclohexylamino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92752128
N,N-diethyl-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 20932157
5-[2-(cyclopentylamino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029960
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777153
4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776945
N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 4064303

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 50777316) is 4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NC1CCCCCCC1)C(=O)CS2.
What is the InChIKey of 4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is DCSKXDIIEBBBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-3-25(4-2)23(29)17-12-13-20-19(14-17)26(22(28)16-30-20)15-21(27)24-18-10-8-6-5-7-9-11-18/h12-14,18H,3-11,15-16H2,1-2H3,(H,24,27).
What are the key properties of 4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 431.60 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 50777316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).