1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C27H36N4OS — CID 45191528

IUPAC1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1)C1CCN(C(=O)CCc2cccs2)CC1
InChIInChI=1S/C27H36N4OS/c1-21-24(20-30(3)28-21)19-29(2)26(18-22-8-5-4-6-9-22)23-13-15-31(16-14-23)27(32)12-11-25-10-7-17-33-25/h4-10,17,20,23,26H,11-16,18-19H2,1-3H3
InChIKeyUBZFSMFHEKCQMX-UHFFFAOYSA-N
MW464.68 g/mol
LogP4.70
Rot. Bonds9

About 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 45191528) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID45191528
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1)C1CCN(C(=O)CCc2cccs2)CC1
InChIInChI=1S/C27H36N4OS/c1-21-24(20-30(3)28-21)19-29(2)26(18-22-8-5-4-6-9-22)23-13-15-31(16-14-23)27(32)12-11-25-10-7-17-33-25/h4-10,17,20,23,26H,11-16,18-19H2,1-3H3
InChIKeyUBZFSMFHEKCQMX-UHFFFAOYSA-N
XLogP4.70
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 118755311
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
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
[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
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110356445
3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one
CID 45212669
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 45182268
2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol
CID 29218452
N-[1-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45204564

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 45191528) is 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is Cc1nn(C)cc1CN(C)C(Cc1ccccc1)C1CCN(C(=O)CCc2cccs2)CC1.
What is the InChIKey of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is UBZFSMFHEKCQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-21-24(20-30(3)28-21)19-29(2)26(18-22-8-5-4-6-9-22)23-13-15-31(16-14-23)27(32)12-11-25-10-7-17-33-25/h4-10,17,20,23,26H,11-16,18-19H2,1-3H3.
What are the key properties of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 464.68 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 45191528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).