N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

C22H31N3O4S2 — CID 4064303

IUPACN-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NC1CCCCCC1
InChIInChI=1S/C22H31N3O4S2/c26-21(23-17-8-4-1-2-5-9-17)15-25-19-14-18(10-11-20(19)30-16-22(25)27)31(28,29)24-12-6-3-7-13-24/h10-11,14,17H,1-9,12-13,15-16H2,(H,23,26)
InChIKeySIWQQMLSXYDSLH-UHFFFAOYSA-N
MW465.64 g/mol
LogP3.14
Rot. Bonds5

About N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (PubChem CID 4064303) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
PubChem CID4064303
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC NameN-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NC1CCCCCC1
InChIInChI=1S/C22H31N3O4S2/c26-21(23-17-8-4-1-2-5-9-17)15-25-19-14-18(10-11-20(19)30-16-22(25)27)31(28,29)24-12-6-3-7-13-24/h10-11,14,17H,1-9,12-13,15-16H2,(H,23,26)
InChIKeySIWQQMLSXYDSLH-UHFFFAOYSA-N
XLogP3.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[(2R)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 92751856
2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide
CID 95074687
N-(2-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903181
N-cyclohexyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059588
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
CID 20964909
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917549
methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917591
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 46372416
4-[2-(cyclooctylamino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777316
N-cyclopentyl-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903045
N-cycloheptyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
CID 50794882

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (CID 4064303) is N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is SIWQQMLSXYDSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c26-21(23-17-8-4-1-2-5-9-17)15-25-19-14-18(10-11-20(19)30-16-22(25)27)31(28,29)24-12-6-3-7-13-24/h10-11,14,17H,1-9,12-13,15-16H2,(H,23,26).
What are the key properties of N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 465.64 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 4064303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).