4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide

C20H24N6O3S — CID 166340017

IUPAC4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide
SMILESCCOc1cc(NC2CCN(C(=O)Nc3ccc4c(c3)SCC(=O)N4)CC2)ncn1
InChIInChI=1S/C20H24N6O3S/c1-2-29-19-10-17(21-12-22-19)23-13-5-7-26(8-6-13)20(28)24-14-3-4-15-16(9-14)30-11-18(27)25-15/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H,24,28)(H,25,27)(H,21,22,23)
InChIKeyIIUMMFJRNLYTCA-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.03
Rot. Bonds5

About 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide

4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide (PubChem CID 166340017) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide
PubChem CID166340017
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide
SMILESCCOc1cc(NC2CCN(C(=O)Nc3ccc4c(c3)SCC(=O)N4)CC2)ncn1
InChIInChI=1S/C20H24N6O3S/c1-2-29-19-10-17(21-12-22-19)23-13-5-7-26(8-6-13)20(28)24-14-3-4-15-16(9-14)30-11-18(27)25-15/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H,24,28)(H,25,27)(H,21,22,23)
InChIKeyIIUMMFJRNLYTCA-UHFFFAOYSA-N
XLogP3.03
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide (CID 166340017) is 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide is CCOc1cc(NC2CCN(C(=O)Nc3ccc4c(c3)SCC(=O)N4)CC2)ncn1.
What is the InChIKey of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide?
The InChIKey is IIUMMFJRNLYTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-2-29-19-10-17(21-12-22-19)23-13-5-7-26(8-6-13)20(28)24-14-3-4-15-16(9-14)30-11-18(27)25-15/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H,24,28)(H,25,27)(H,21,22,23).
What are the key properties of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide?
4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxypyrimidin-4-yl)amino]-N-(3-oxo-4H-1,4-benzothiazin-7-yl)piperidine-1-carboxamide is sourced from PubChem (CID 166340017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).