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

C34H46N4O2S — CID 44536689

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

N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 44536689) has the molecular formula C34H46N4O2S and a molecular weight of 574.84 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 44536689
• Molecular Formula: C34H46N4O2S
• Molecular Weight: 574.84 g/mol
• Exact Mass: 574.33
• IUPAC Name: N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: C[C@H](NC(=O)c1c(CN2CCC(NC(=O)CC(C)(C)C)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1
• InChI: InChI=1S/C34H46N4O2S/c1-23(24-11-6-5-7-12-24)35-33(40)31-26-13-8-9-14-28(26)37-32(29-15-10-20-41-29)27(31)22-38-18-16-25(17-19-38)36-30(39)21-34(2,3)4/h8-10,13-15,20,23-25H,5-7,11-12,16-19,21-22H2,1-4H3,(H,35,40)(H,36,39)/t23-/m0/s1
• InChIKey: XNGKIRWVFZPRTN-QHCPKHFHSA-N
• XLogP: 7.18
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.84
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 44536689) is N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(NC(=O)CC(C)(C)C)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.

What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is XNGKIRWVFZPRTN-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H46N4O2S/c1-23(24-11-6-5-7-12-24)35-33(40)31-26-13-8-9-14-28(26)37-32(29-15-10-20-41-29)27(31)22-38-18-16-25(17-19-38)36-30(39)21-34(2,3)4/h8-10,13-15,20,23-25H,5-7,11-12,16-19,21-22H2,1-4H3,(H,35,40)(H,36,39)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide?

N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 574.84 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 44536689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).