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

C27H36FN5OS — CID 45188810

IUPAC1-[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
SMILESCc1nn(C)cc1CN(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)CCc2scnc2C)CC1
InChIInChI=1S/C27H36FN5OS/c1-19-23(17-32(4)30-19)16-31(3)25(15-21-5-7-24(28)8-6-21)22-11-13-33(14-12-22)27(34)10-9-26-20(2)29-18-35-26/h5-8,17-18,22,25H,9-16H2,1-4H3
InChIKeyAJEONLZFXGGEOF-UHFFFAOYSA-N
MW497.68 g/mol
LogP4.55
Rot. Bonds9

About 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

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 (PubChem CID 45188810) has the molecular formula C27H36FN5OS and a molecular weight of 497.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID45188810
Molecular FormulaC27H36FN5OS
Molecular Weight497.68 g/mol
Exact Mass497.26
IUPAC Name1-[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
SMILESCc1nn(C)cc1CN(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)CCc2scnc2C)CC1
InChIInChI=1S/C27H36FN5OS/c1-19-23(17-32(4)30-19)16-31(3)25(15-21-5-7-24(28)8-6-21)22-11-13-33(14-12-22)27(34)10-9-26-20(2)29-18-35-26/h5-8,17-18,22,25H,9-16H2,1-4H3
InChIKeyAJEONLZFXGGEOF-UHFFFAOYSA-N
XLogP4.55
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
[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
1,3-benzodioxol-5-yl-[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 26282119
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
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-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 45182268
1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 56899647
1-[(2R)-2-(4-fluorophenyl)azetidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 96578697
N-[2-(4-fluorophenyl)-1-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466837
N-[2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45179660
N-[(1S)-2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42460409

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C)cc1CN(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)CCc2scnc2C)CC1.
What is the InChIKey of 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?
The InChIKey is AJEONLZFXGGEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5OS/c1-19-23(17-32(4)30-19)16-31(3)25(15-21-5-7-24(28)8-6-21)22-11-13-33(14-12-22)27(34)10-9-26-20(2)29-18-35-26/h5-8,17-18,22,25H,9-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 497.68 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45188810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).