6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

C27H26N6O2S — CID 67248601

IUPAC6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1nc2sccn2c1C(=O)NCCC(Cc1ccccc1)N(C)C(=O)c1ccc2nccnc2c1
InChIInChI=1S/C27H26N6O2S/c1-18-24(33-14-15-36-27(33)31-18)25(34)30-11-10-21(16-19-6-4-3-5-7-19)32(2)26(35)20-8-9-22-23(17-20)29-13-12-28-22/h3-9,12-15,17,21H,10-11,16H2,1-2H3,(H,30,34)
InChIKeyXYIIPGZARBISHU-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.15
Rot. Bonds8

About 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 67248601) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
PubChem CID67248601
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1nc2sccn2c1C(=O)NCCC(Cc1ccccc1)N(C)C(=O)c1ccc2nccnc2c1
InChIInChI=1S/C27H26N6O2S/c1-18-24(33-14-15-36-27(33)31-18)25(34)30-11-10-21(16-19-6-4-3-5-7-19)32(2)26(35)20-8-9-22-23(17-20)29-13-12-28-22/h3-9,12-15,17,21H,10-11,16H2,1-2H3,(H,30,34)
InChIKeyXYIIPGZARBISHU-UHFFFAOYSA-N
XLogP4.15
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The IUPAC name of 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 67248601) is 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The canonical SMILES for 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide is Cc1nc2sccn2c1C(=O)NCCC(Cc1ccccc1)N(C)C(=O)c1ccc2nccnc2c1.
What is the InChIKey of 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The InChIKey is XYIIPGZARBISHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-18-24(33-14-15-36-27(33)31-18)25(34)30-11-10-21(16-19-6-4-3-5-7-19)32(2)26(35)20-8-9-22-23(17-20)29-13-12-28-22/h3-9,12-15,17,21H,10-11,16H2,1-2H3,(H,30,34).
What are the key properties of 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-[methyl(quinoxaline-6-carbonyl)amino]-4-phenylbutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 67248601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).