N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide

C33H42FN5O2S — CID 10393642

IUPACN-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCC(NC(=O)c1c(CN2CCN(CC(=O)N3CCCC3)CC2)c(-c2cccs2)nc2ccc(F)cc12)C1CCCCC1
InChIInChI=1S/C33H42FN5O2S/c1-23(24-8-3-2-4-9-24)35-33(41)31-26-20-25(34)11-12-28(26)36-32(29-10-7-19-42-29)27(31)21-37-15-17-38(18-16-37)22-30(40)39-13-5-6-14-39/h7,10-12,19-20,23-24H,2-6,8-9,13-18,21-22H2,1H3,(H,35,41)
InChIKeyHSGILSKJCFQVAM-UHFFFAOYSA-N
MW591.80 g/mol
LogP5.54
Rot. Bonds8

About N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide

N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 10393642) has the molecular formula C33H42FN5O2S and a molecular weight of 591.80 g/mol. Its IUPAC name is N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID10393642
Molecular FormulaC33H42FN5O2S
Molecular Weight591.80 g/mol
Exact Mass591.30
IUPAC NameN-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCC(NC(=O)c1c(CN2CCN(CC(=O)N3CCCC3)CC2)c(-c2cccs2)nc2ccc(F)cc12)C1CCCCC1
InChIInChI=1S/C33H42FN5O2S/c1-23(24-8-3-2-4-9-24)35-33(41)31-26-20-25(34)11-12-28(26)36-32(29-10-7-19-42-29)27(31)21-37-15-17-38(18-16-37)22-30(40)39-13-5-6-14-39/h7,10-12,19-20,23-24H,2-6,8-9,13-18,21-22H2,1H3,(H,35,41)
InChIKeyHSGILSKJCFQVAM-UHFFFAOYSA-N
XLogP5.54
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 10393642) is N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide is CC(NC(=O)c1c(CN2CCN(CC(=O)N3CCCC3)CC2)c(-c2cccs2)nc2ccc(F)cc12)C1CCCCC1.
What is the InChIKey of N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is HSGILSKJCFQVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN5O2S/c1-23(24-8-3-2-4-9-24)35-33(41)31-26-20-25(34)11-12-28(26)36-32(29-10-7-19-42-29)27(31)21-37-15-17-38(18-16-37)22-30(40)39-13-5-6-14-39/h7,10-12,19-20,23-24H,2-6,8-9,13-18,21-22H2,1H3,(H,35,41).
What are the key properties of N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 591.80 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethyl)-6-fluoro-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 10393642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).