(2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one

C16H26N4OS — CID 97135363

IUPAC(2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CCN(C2CCSCC2)CC1)n1cccn1
InChIInChI=1S/C16H26N4OS/c1-2-15(20-7-3-6-17-20)16(21)19-10-8-18(9-11-19)14-4-12-22-13-5-14/h3,6-7,14-15H,2,4-5,8-13H2,1H3/t15-/m1/s1
InChIKeyJGEAANVNBGBUHM-OAHLLOKOSA-N
MW322.48 g/mol
LogP1.87
Rot. Bonds4

About (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one

(2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 97135363) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one
PubChem CID97135363
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name(2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CCN(C2CCSCC2)CC1)n1cccn1
InChIInChI=1S/C16H26N4OS/c1-2-15(20-7-3-6-17-20)16(21)19-10-8-18(9-11-19)14-4-12-22-13-5-14/h3,6-7,14-15H,2,4-5,8-13H2,1H3/t15-/m1/s1
InChIKeyJGEAANVNBGBUHM-OAHLLOKOSA-N
XLogP1.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one (CID 97135363) is (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one is CC[C@H](C(=O)N1CCN(C2CCSCC2)CC1)n1cccn1.
What is the InChIKey of (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is JGEAANVNBGBUHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-2-15(20-7-3-6-17-20)16(21)19-10-8-18(9-11-19)14-4-12-22-13-5-14/h3,6-7,14-15H,2,4-5,8-13H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one?
(2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 322.48 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 97135363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).