3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide

C32H31N7O2S — CID 159077567

IUPAC3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Cc2cnc3ccccc3n2)c1C(=O)Nc1cccc(C(=O)N2CCN(CCc3ccccn3)CC2)c1
InChIInChI=1S/C32H31N7O2S/c1-22-30(29(42-37-22)20-26-21-34-27-10-2-3-11-28(27)35-26)31(40)36-25-9-6-7-23(19-25)32(41)39-17-15-38(16-18-39)14-12-24-8-4-5-13-33-24/h2-11,13,19,21H,12,14-18,20H2,1H3,(H,36,40)
InChIKeyKALDRGBITSEAFH-UHFFFAOYSA-N
MW577.71 g/mol
LogP4.63
Rot. Bonds8

About 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide

3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide (PubChem CID 159077567) has the molecular formula C32H31N7O2S and a molecular weight of 577.71 g/mol. Its IUPAC name is 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide
PubChem CID159077567
Molecular FormulaC32H31N7O2S
Molecular Weight577.71 g/mol
Exact Mass577.23
IUPAC Name3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Cc2cnc3ccccc3n2)c1C(=O)Nc1cccc(C(=O)N2CCN(CCc3ccccn3)CC2)c1
InChIInChI=1S/C32H31N7O2S/c1-22-30(29(42-37-22)20-26-21-34-27-10-2-3-11-28(27)35-26)31(40)36-25-9-6-7-23(19-25)32(41)39-17-15-38(16-18-39)14-12-24-8-4-5-13-33-24/h2-11,13,19,21H,12,14-18,20H2,1H3,(H,36,40)
InChIKeyKALDRGBITSEAFH-UHFFFAOYSA-N
XLogP4.63
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide (CID 159077567) is 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide is Cc1nsc(Cc2cnc3ccccc3n2)c1C(=O)Nc1cccc(C(=O)N2CCN(CCc3ccccn3)CC2)c1.
What is the InChIKey of 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide?
The InChIKey is KALDRGBITSEAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2S/c1-22-30(29(42-37-22)20-26-21-34-27-10-2-3-11-28(27)35-26)31(40)36-25-9-6-7-23(19-25)32(41)39-17-15-38(16-18-39)14-12-24-8-4-5-13-33-24/h2-11,13,19,21H,12,14-18,20H2,1H3,(H,36,40).
What are the key properties of 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide?
3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide has a molecular weight of 577.71 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 159077567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).