3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

C30H36N8O2S2 — CID 158724204

IUPAC3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1cccnc1)N1CCN(c2nccs2)CC1.O=C(CCc1cccnc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/2C15H18N4OS/c2*20-14(4-3-13-2-1-5-16-12-13)18-7-9-19(10-8-18)15-17-6-11-21-15/h2*1-2,5-6,11-12H,3-4,7-10H2
InChIKeyIKHCJYDAPNUOLV-UHFFFAOYSA-N
MW604.81 g/mol
LogP3.64
Rot. Bonds8

About 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 158724204) has the molecular formula C30H36N8O2S2 and a molecular weight of 604.81 g/mol. Its IUPAC name is 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID158724204
Molecular FormulaC30H36N8O2S2
Molecular Weight604.81 g/mol
Exact Mass604.24
IUPAC Name3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1cccnc1)N1CCN(c2nccs2)CC1.O=C(CCc1cccnc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/2C15H18N4OS/c2*20-14(4-3-13-2-1-5-16-12-13)18-7-9-19(10-8-18)15-17-6-11-21-15/h2*1-2,5-6,11-12H,3-4,7-10H2
InChIKeyIKHCJYDAPNUOLV-UHFFFAOYSA-N
XLogP3.64
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.81
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
3-(1-methylpyrazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 56816525
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
3-(3,5-dimethoxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41433862
3-naphthalen-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 150587390
3-pyridin-3-yl-1-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 124553959
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
2-fluoro-5-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]benzonitrile
CID 161385484
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
3-(4-morpholin-4-ylsulfonylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 55492692

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one (CID 158724204) is 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one is O=C(CCc1cccnc1)N1CCN(c2nccs2)CC1.O=C(CCc1cccnc1)N1CCN(c2nccs2)CC1.
What is the InChIKey of 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is IKHCJYDAPNUOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18N4OS/c2*20-14(4-3-13-2-1-5-16-12-13)18-7-9-19(10-8-18)15-17-6-11-21-15/h2*1-2,5-6,11-12H,3-4,7-10H2.
What are the key properties of 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 604.81 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 158724204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).