1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one

C27H34FN5OS — CID 42778335

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
SMILESCc1ccc(Cc2nsc(N(CCC(=O)N3CCN(c4ccccc4F)CC3)CC(C)C)n2)cc1
InChIInChI=1S/C27H34FN5OS/c1-20(2)19-33(27-29-25(30-35-27)18-22-10-8-21(3)9-11-22)13-12-26(34)32-16-14-31(15-17-32)24-7-5-4-6-23(24)28/h4-11,20H,12-19H2,1-3H3
InChIKeyCELADZHOZNFVPR-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.78
Rot. Bonds9

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one (PubChem CID 42778335) has the molecular formula C27H34FN5OS and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
PubChem CID42778335
Molecular FormulaC27H34FN5OS
Molecular Weight495.67 g/mol
Exact Mass495.25
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
SMILESCc1ccc(Cc2nsc(N(CCC(=O)N3CCN(c4ccccc4F)CC3)CC(C)C)n2)cc1
InChIInChI=1S/C27H34FN5OS/c1-20(2)19-33(27-29-25(30-35-27)18-22-10-8-21(3)9-11-22)13-12-26(34)32-16-14-31(15-17-32)24-7-5-4-6-23(24)28/h4-11,20H,12-19H2,1-3H3
InChIKeyCELADZHOZNFVPR-UHFFFAOYSA-N
XLogP4.78
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 4561530
1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778333
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3323400
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 5041950
3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
CID 42778334
1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 46124527
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4651685
dimethyl-[2-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanoylamino]ethyl]azanium
CID 7410535
N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 5029391
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 3292204
N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 42778337
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one (CID 42778335) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one is Cc1ccc(Cc2nsc(N(CCC(=O)N3CCN(c4ccccc4F)CC3)CC(C)C)n2)cc1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one?
The InChIKey is CELADZHOZNFVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5OS/c1-20(2)19-33(27-29-25(30-35-27)18-22-10-8-21(3)9-11-22)13-12-26(34)32-16-14-31(15-17-32)24-7-5-4-6-23(24)28/h4-11,20H,12-19H2,1-3H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one has a molecular weight of 495.67 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one is sourced from PubChem (CID 42778335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).