N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide

C28H38N6O3S — CID 59588358

IUPACN-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)N3CCN(CC4CCCN(C)C4)CC3)cccn12
InChIInChI=1S/C28H38N6O3S/c1-3-22(18-35)29-27(36)25-24(21-8-15-38-19-21)30-26-23(7-5-10-34(25)26)28(37)33-13-11-32(12-14-33)17-20-6-4-9-31(2)16-20/h5,7-8,10,15,19-20,22,35H,3-4,6,9,11-14,16-18H2,1-2H3,(H,29,36)/t20?,22-/m0/s1
InChIKeyVPRMWXKFBPHPQT-IAXKEJLGSA-N
MW538.72 g/mol
LogP2.66
Rot. Bonds8

About N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide

N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 59588358) has the molecular formula C28H38N6O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide
PubChem CID59588358
Molecular FormulaC28H38N6O3S
Molecular Weight538.72 g/mol
Exact Mass538.27
IUPAC NameN-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)N3CCN(CC4CCCN(C)C4)CC3)cccn12
InChIInChI=1S/C28H38N6O3S/c1-3-22(18-35)29-27(36)25-24(21-8-15-38-19-21)30-26-23(7-5-10-34(25)26)28(37)33-13-11-32(12-14-33)17-20-6-4-9-31(2)16-20/h5,7-8,10,15,19-20,22,35H,3-4,6,9,11-14,16-18H2,1-2H3,(H,29,36)/t20?,22-/m0/s1
InChIKeyVPRMWXKFBPHPQT-IAXKEJLGSA-N
XLogP2.66
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide (CID 59588358) is N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide is CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)N3CCN(CC4CCCN(C)C4)CC3)cccn12.
What is the InChIKey of N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is VPRMWXKFBPHPQT-IAXKEJLGSA-N. The full InChI is InChI=1S/C28H38N6O3S/c1-3-22(18-35)29-27(36)25-24(21-8-15-38-19-21)30-26-23(7-5-10-34(25)26)28(37)33-13-11-32(12-14-33)17-20-6-4-9-31(2)16-20/h5,7-8,10,15,19-20,22,35H,3-4,6,9,11-14,16-18H2,1-2H3,(H,29,36)/t20?,22-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?
N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 538.72 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 59588358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).