2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

C27H31FN4O3S — CID 71767252

IUPAC2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C27H31FN4O3S/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-36(34,35)16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33)
InChIKeyUZSGGENECFDRQQ-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.10
Rot. Bonds7

About 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (PubChem CID 71767252) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
PubChem CID71767252
Molecular FormulaC27H31FN4O3S
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C27H31FN4O3S/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-36(34,35)16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33)
InChIKeyUZSGGENECFDRQQ-UHFFFAOYSA-N
XLogP3.10
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (CID 71767252) is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The canonical SMILES for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)nc2ccc(F)cc12.
What is the InChIKey of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The InChIKey is UZSGGENECFDRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-36(34,35)16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33).
What are the key properties of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 71767252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).