(2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one

C14H19N5OS — CID 97133298

IUPAC(2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCC[C@@H](C(=O)N1CCN(c2nccs2)CC1)n1cccn1
InChIInChI=1S/C14H19N5OS/c1-2-12(19-6-3-4-16-19)13(20)17-7-9-18(10-8-17)14-15-5-11-21-14/h3-6,11-12H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyPHHWSRIDOBADPR-LBPRGKRZSA-N
MW305.41 g/mol
LogP1.64
Rot. Bonds4

About (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one

(2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 97133298) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID97133298
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name(2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCC[C@@H](C(=O)N1CCN(c2nccs2)CC1)n1cccn1
InChIInChI=1S/C14H19N5OS/c1-2-12(19-6-3-4-16-19)13(20)17-7-9-18(10-8-17)14-15-5-11-21-14/h3-6,11-12H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyPHHWSRIDOBADPR-LBPRGKRZSA-N
XLogP1.64
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one (CID 97133298) is (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one is CC[C@@H](C(=O)N1CCN(c2nccs2)CC1)n1cccn1.
What is the InChIKey of (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is PHHWSRIDOBADPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-2-12(19-6-3-4-16-19)13(20)17-7-9-18(10-8-17)14-15-5-11-21-14/h3-6,11-12H,2,7-10H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
(2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 305.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 97133298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).