N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide

C21H24N4O4S — CID 146877859

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NC2(COc3cccc4c3C(N)=NS(=O)(=O)C4)CCCC2)ccn1
InChIInChI=1S/C21H24N4O4S/c1-14-11-15(7-10-23-14)20(26)24-21(8-2-3-9-21)13-29-17-6-4-5-16-12-30(27,28)25-19(22)18(16)17/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H2,22,25)(H,24,26)
InChIKeySQWKTCLYVFQRJK-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.06
Rot. Bonds5

About N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide (PubChem CID 146877859) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide
PubChem CID146877859
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NC2(COc3cccc4c3C(N)=NS(=O)(=O)C4)CCCC2)ccn1
InChIInChI=1S/C21H24N4O4S/c1-14-11-15(7-10-23-14)20(26)24-21(8-2-3-9-21)13-29-17-6-4-5-16-12-30(27,28)25-19(22)18(16)17/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H2,22,25)(H,24,26)
InChIKeySQWKTCLYVFQRJK-UHFFFAOYSA-N
XLogP2.06
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide (CID 146877859) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)NC2(COc3cccc4c3C(N)=NS(=O)(=O)C4)CCCC2)ccn1.
What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide?
The InChIKey is SQWKTCLYVFQRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-11-15(7-10-23-14)20(26)24-21(8-2-3-9-21)13-29-17-6-4-5-16-12-30(27,28)25-19(22)18(16)17/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H2,22,25)(H,24,26).
What are the key properties of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclopentyl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 146877859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).