N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide

C17H22N4O3S — CID 119479299

IUPACN-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1
InChIInChI=1S/C17H22N4O3S/c18-5-6-19-16(23)12-2-1-7-21(9-12)17(24)11-3-4-14-13(8-11)20-15(22)10-25-14/h3-4,8,12H,1-2,5-7,9-10,18H2,(H,19,23)(H,20,22)
InChIKeyPPGLBYFOQUBLDA-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.66
Rot. Bonds4

About N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide

N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide (PubChem CID 119479299) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
PubChem CID119479299
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1
InChIInChI=1S/C17H22N4O3S/c18-5-6-19-16(23)12-2-1-7-21(9-12)17(24)11-3-4-14-13(8-11)20-15(22)10-25-14/h3-4,8,12H,1-2,5-7,9-10,18H2,(H,19,23)(H,20,22)
InChIKeyPPGLBYFOQUBLDA-UHFFFAOYSA-N
XLogP0.66
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
CID 4842542
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481696
N-(2-aminoethyl)-1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxamide
CID 63252564
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 42408045
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-4-carboxamide
CID 110764904
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480975
N-(2-aminoethyl)-1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxamide
CID 119385141
1-(4-acetylbenzoyl)-N-(2-aminoethyl)piperidine-3-carboxamide;hydrochloride
CID 119479334
N-(2-aminoethyl)-1-(4-fluoro-3-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481326
6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 61411079
6-(4-cyclohexylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 167804187

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide (CID 119479299) is N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide is NCCNC(=O)C1CCCN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1.
What is the InChIKey of N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide?
The InChIKey is PPGLBYFOQUBLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c18-5-6-19-16(23)12-2-1-7-21(9-12)17(24)11-3-4-14-13(8-11)20-15(22)10-25-14/h3-4,8,12H,1-2,5-7,9-10,18H2,(H,19,23)(H,20,22).
What are the key properties of N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide?
N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 119479299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).