1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone

C27H34N6OS — CID 118755311

IUPAC1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1)C1CCN(C(=O)Cc2cn3ccsc3n2)CC1
InChIInChI=1S/C27H34N6OS/c1-20-23(18-31(3)29-20)17-30(2)25(15-21-7-5-4-6-8-21)22-9-11-32(12-10-22)26(34)16-24-19-33-13-14-35-27(33)28-24/h4-8,13-14,18-19,22,25H,9-12,15-17H2,1-3H3
InChIKeyHLAHJKOCTMZFGL-UHFFFAOYSA-N
MW490.68 g/mol
LogP3.96
Rot. Bonds8

About 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone

1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone (PubChem CID 118755311) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone.

Molecular Properties

Compound Name1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
PubChem CID118755311
Molecular FormulaC27H34N6OS
Molecular Weight490.68 g/mol
Exact Mass490.25
IUPAC Name1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1)C1CCN(C(=O)Cc2cn3ccsc3n2)CC1
InChIInChI=1S/C27H34N6OS/c1-20-23(18-31(3)29-20)17-30(2)25(15-21-7-5-4-6-8-21)22-9-11-32(12-10-22)26(34)16-24-19-33-13-14-35-27(33)28-24/h4-8,13-14,18-19,22,25H,9-12,15-17H2,1-3H3
InChIKeyHLAHJKOCTMZFGL-UHFFFAOYSA-N
XLogP3.96
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45191528
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 45203432
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 45188810
[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 26278942
N-benzyl-N-cyclopropyl-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 38252253
1,3-benzodioxol-5-yl-[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 26282119
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 95289056
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95591217
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 45182268
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 38910901
1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 74238119
1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 38646156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
The IUPAC name of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone (CID 118755311) is 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone.
What is the SMILES notation for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
The canonical SMILES for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone is Cc1nn(C)cc1CN(C)C(Cc1ccccc1)C1CCN(C(=O)Cc2cn3ccsc3n2)CC1.
What is the InChIKey of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
The InChIKey is HLAHJKOCTMZFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6OS/c1-20-23(18-31(3)29-20)17-30(2)25(15-21-7-5-4-6-8-21)22-9-11-32(12-10-22)26(34)16-24-19-33-13-14-35-27(33)28-24/h4-8,13-14,18-19,22,25H,9-12,15-17H2,1-3H3.
What are the key properties of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone has a molecular weight of 490.68 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone is sourced from PubChem (CID 118755311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).