1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one

C25H32F2N4OS — CID 157331654

IUPAC1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCN(C)C(C(F)F)C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H32F2N4OS/c1-3-4-7-17(12-18-14-28-20-9-6-5-8-19(18)20)13-22(32)23-15-29-25(33-23)31-11-10-30(2)21(16-31)24(26)27/h5-6,8-9,14-15,17,21,24,28H,3-4,7,10-13,16H2,1-2H3
InChIKeyYGIAOQUUMXCJOK-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.63
Rot. Bonds10

About 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one

1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one (PubChem CID 157331654) has the molecular formula C25H32F2N4OS and a molecular weight of 474.62 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one.

Molecular Properties

Compound Name1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
PubChem CID157331654
Molecular FormulaC25H32F2N4OS
Molecular Weight474.62 g/mol
Exact Mass474.23
IUPAC Name1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCN(C)C(C(F)F)C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H32F2N4OS/c1-3-4-7-17(12-18-14-28-20-9-6-5-8-19(18)20)13-22(32)23-15-29-25(33-23)31-11-10-30(2)21(16-31)24(26)27/h5-6,8-9,14-15,17,21,24,28H,3-4,7,10-13,16H2,1-2H3
InChIKeyYGIAOQUUMXCJOK-UHFFFAOYSA-N
XLogP5.63
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156162
1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 161262600
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol
CID 160861731
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 161250641
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one
CID 162053131
3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 160997657
1-[2-(4-ethylpiperazin-1-yl)-1,3-oxazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157464633
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
The IUPAC name of 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one (CID 157331654) is 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one.
What is the SMILES notation for 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
The canonical SMILES for 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCN(C)C(C(F)F)C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
The InChIKey is YGIAOQUUMXCJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4OS/c1-3-4-7-17(12-18-14-28-20-9-6-5-8-19(18)20)13-22(32)23-15-29-25(33-23)31-11-10-30(2)21(16-31)24(26)27/h5-6,8-9,14-15,17,21,24,28H,3-4,7,10-13,16H2,1-2H3.
What are the key properties of 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one has a molecular weight of 474.62 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one is sourced from PubChem (CID 157331654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).