N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide

C33H44N4OS — CID 10165926

IUPACN-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C33H44N4OS/c1-24(25-11-4-2-5-12-25)34-33(38)31-27-13-6-7-14-29(27)35-32(30-15-10-22-39-30)28(31)23-36-20-16-26(17-21-36)37-18-8-3-9-19-37/h6-7,10,13-15,22,24-26H,2-5,8-9,11-12,16-21,23H2,1H3,(H,34,38)/t24-/m0/s1
InChIKeyZALGBOWQCWTYLL-DEOSSOPVSA-N
MW544.81 g/mol
LogP7.11
Rot. Bonds7

About N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 10165926) has the molecular formula C33H44N4OS and a molecular weight of 544.81 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID10165926
Molecular FormulaC33H44N4OS
Molecular Weight544.81 g/mol
Exact Mass544.32
IUPAC NameN-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C33H44N4OS/c1-24(25-11-4-2-5-12-25)34-33(38)31-27-13-6-7-14-29(27)35-32(30-15-10-22-39-30)28(31)23-36-20-16-26(17-21-36)37-18-8-3-9-19-37/h6-7,10,13-15,22,24-26H,2-5,8-9,11-12,16-21,23H2,1H3,(H,34,38)/t24-/m0/s1
InChIKeyZALGBOWQCWTYLL-DEOSSOPVSA-N
XLogP7.11
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 10165926) is N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is ZALGBOWQCWTYLL-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H44N4OS/c1-24(25-11-4-2-5-12-25)34-33(38)31-27-13-6-7-14-29(27)35-32(30-15-10-22-39-30)28(31)23-36-20-16-26(17-21-36)37-18-8-3-9-19-37/h6-7,10,13-15,22,24-26H,2-5,8-9,11-12,16-21,23H2,1H3,(H,34,38)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 544.81 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 10165926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).