5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

C22H29N5OS — CID 95558896

IUPAC5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESC[C@@H]1CN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3sccn23)CCN1C
InChIInChI=1S/C22H29N5OS/c1-17-15-26(12-11-24(17)2)16-19-20(23-22-27(19)13-14-29-22)21(28)25(3)10-9-18-7-5-4-6-8-18/h4-8,13-14,17H,9-12,15-16H2,1-3H3/t17-/m1/s1
InChIKeyVGRSQNQEEJQQLZ-QGZVFWFLSA-N
MW411.58 g/mol
LogP2.85
Rot. Bonds6

About 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide (PubChem CID 95558896) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide.

Molecular Properties

Compound Name5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
PubChem CID95558896
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESC[C@@H]1CN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3sccn23)CCN1C
InChIInChI=1S/C22H29N5OS/c1-17-15-26(12-11-24(17)2)16-19-20(23-22-27(19)13-14-29-22)21(28)25(3)10-9-18-7-5-4-6-8-18/h4-8,13-14,17H,9-12,15-16H2,1-3H3/t17-/m1/s1
InChIKeyVGRSQNQEEJQQLZ-QGZVFWFLSA-N
XLogP2.85
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 56880789
5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 56863269
N-methyl-5-(morpholin-4-ylmethyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 56869710
N-methyl-5-[[[(3S)-oxolan-3-yl]amino]methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 28665933
[5-[[(3R)-4-methyl-3-phenylpiperazin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-piperidin-1-ylmethanone
CID 124758325
N-methyl-5-[[methyl(oxan-2-ylmethyl)amino]methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 45246149
N-methyl-5-[[(1-methylimidazol-2-yl)methyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 45242762
N-methyl-5-[(oxolan-2-ylmethylamino)methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 45231682
methyl 1-[[8-methyl-2-[methyl(2-phenylethyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylate
CID 25287404
N-benzyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 56862917
N-benzyl-3-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 25286717
3-[[2-hydroxyethyl(methyl)amino]methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 56918888

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The IUPAC name of 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide (CID 95558896) is 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide.
What is the SMILES notation for 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The canonical SMILES for 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide is C[C@@H]1CN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3sccn23)CCN1C.
What is the InChIKey of 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The InChIKey is VGRSQNQEEJQQLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-17-15-26(12-11-24(17)2)16-19-20(23-22-27(19)13-14-29-22)21(28)25(3)10-9-18-7-5-4-6-8-18/h4-8,13-14,17H,9-12,15-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide?
5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide has a molecular weight of 411.58 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide is sourced from PubChem (CID 95558896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).