N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide

C27H30N4O5S — CID 135530708

IUPACN-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)C3CCCC3)ccc21
InChIInChI=1S/C27H30N4O5S/c1-16(2)13-14-31-21-12-11-18(28-26(33)17-7-3-4-8-17)15-19(21)24(32)23(27(31)34)25-29-20-9-5-6-10-22(20)37(35,36)30-25/h5-6,9-12,15-17,32H,3-4,7-8,13-14H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyFZLSNFBOJSJTEK-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.44
Rot. Bonds6

About N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide

N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide (PubChem CID 135530708) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide
PubChem CID135530708
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC NameN-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)C3CCCC3)ccc21
InChIInChI=1S/C27H30N4O5S/c1-16(2)13-14-31-21-12-11-18(28-26(33)17-7-3-4-8-17)15-19(21)24(32)23(27(31)34)25-29-20-9-5-6-10-22(20)37(35,36)30-25/h5-6,9-12,15-17,32H,3-4,7-8,13-14H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyFZLSNFBOJSJTEK-UHFFFAOYSA-N
XLogP4.44
TPSA129.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide?
The IUPAC name of N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide (CID 135530708) is N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)C3CCCC3)ccc21.
What is the InChIKey of N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide?
The InChIKey is FZLSNFBOJSJTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-16(2)13-14-31-21-12-11-18(28-26(33)17-7-3-4-8-17)15-19(21)24(32)23(27(31)34)25-29-20-9-5-6-10-22(20)37(35,36)30-25/h5-6,9-12,15-17,32H,3-4,7-8,13-14H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide?
N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide has a molecular weight of 522.63 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide is sourced from PubChem (CID 135530708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).