3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C20H22N6OS — CID 133359579

IUPAC3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1nc(-c2ccccc2)ns1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H22N6OS/c27-18(26-14-12-25(13-15-26)17-8-4-5-10-21-17)9-11-22-20-23-19(24-28-20)16-6-2-1-3-7-16/h1-8,10H,9,11-15H2,(H,22,23,24)
InChIKeyKOHCUYPWLFISLS-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.75
Rot. Bonds6

About 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 133359579) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID133359579
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1nc(-c2ccccc2)ns1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H22N6OS/c27-18(26-14-12-25(13-15-26)17-8-4-5-10-21-17)9-11-22-20-23-19(24-28-20)16-6-2-1-3-7-16/h1-8,10H,9,11-15H2,(H,22,23,24)
InChIKeyKOHCUYPWLFISLS-UHFFFAOYSA-N
XLogP2.75
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile
CID 133359530
3-(4-ethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030253
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
3-(1,3-benzoxazol-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279330
3-(pentylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030233
2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 120970715
3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 27377025
N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propane-1-sulfonamide
CID 51100868
7-amino-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]heptanamide;dihydrochloride
CID 119870734
3-[(2-phenylquinazolin-4-yl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 133285501

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 133359579) is 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCNc1nc(-c2ccccc2)ns1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is KOHCUYPWLFISLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c27-18(26-14-12-25(13-15-26)17-8-4-5-10-21-17)9-11-22-20-23-19(24-28-20)16-6-2-1-3-7-16/h1-8,10H,9,11-15H2,(H,22,23,24).
What are the key properties of 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 394.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 133359579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).