2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one

C25H31N3O3S — CID 39998005

IUPAC2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1)c1ccccc1
InChIInChI=1S/C25H31N3O3S/c1-25(2,20-7-4-3-5-8-20)24(31)28-16-14-27(15-17-28)22(29)19-10-12-26(13-11-19)23(30)21-9-6-18-32-21/h3-9,18-19H,10-17H2,1-2H3
InChIKeyVFLFNVSVDCRFQM-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.25
Rot. Bonds4

About 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one

2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 39998005) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID39998005
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1)c1ccccc1
InChIInChI=1S/C25H31N3O3S/c1-25(2,20-7-4-3-5-8-20)24(31)28-16-14-27(15-17-28)22(29)19-10-12-26(13-11-19)23(30)21-9-6-18-32-21/h3-9,18-19H,10-17H2,1-2H3
InChIKeyVFLFNVSVDCRFQM-UHFFFAOYSA-N
XLogP3.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 110346395
N-(1,1-diphenylethyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 56522986
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27261466
N-phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075464
[4-(3-methylphenyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25398339
[4-(4-hydroxyphenyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 51327495
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 78894079
[1-(thiophene-2-carbonyl)piperidin-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809876
1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217
(4-benzylpiperidin-1-yl)-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone
CID 42693568
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 8732831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one (CID 39998005) is 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one is CC(C)(C(=O)N1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is VFLFNVSVDCRFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-25(2,20-7-4-3-5-8-20)24(31)28-16-14-27(15-17-28)22(29)19-10-12-26(13-11-19)23(30)21-9-6-18-32-21/h3-9,18-19H,10-17H2,1-2H3.
What are the key properties of 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one?
2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 453.61 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-1-[4-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 39998005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).