N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C23H28N3O2S+ — CID 7268644

IUPACN-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c27-22(12-15-26-20-8-4-5-9-21(20)29-17-23(26)28)24-19-10-13-25(14-11-19)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2,(H,24,27)/p+1
InChIKeyCKUYLFJJKDYASM-UHFFFAOYSA-O
MW410.56 g/mol
LogP1.88
Rot. Bonds6

About N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 7268644) has the molecular formula C23H28N3O2S+ and a molecular weight of 410.56 g/mol. Its IUPAC name is N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID7268644
Molecular FormulaC23H28N3O2S+
Molecular Weight410.56 g/mol
Exact Mass410.19
IUPAC NameN-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c27-22(12-15-26-20-8-4-5-9-21(20)29-17-23(26)28)24-19-10-13-25(14-11-19)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2,(H,24,27)/p+1
InChIKeyCKUYLFJJKDYASM-UHFFFAOYSA-O
XLogP1.88
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
N-cyclopropyl-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
CID 42786222
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-propylpiperidin-4-yl)propanamide
CID 9293082
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9273025
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide
CID 11934736
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18146133
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride
CID 120948466
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922309
N-[(3S)-1-methyl-6-oxopiperidin-3-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 95632580

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (CID 7268644) is N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is O=C(CCN1C(=O)CSc2ccccc21)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is CKUYLFJJKDYASM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O2S/c27-22(12-15-26-20-8-4-5-9-21(20)29-17-23(26)28)24-19-10-13-25(14-11-19)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2,(H,24,27)/p+1.
What are the key properties of N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 410.56 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 7268644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).