(2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one

C17H22N4OS — CID 164634667

IUPAC(2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one
SMILESCc1csc([C@@H](C)C(=O)N2CCN(c3cnccc3C)CC2)n1
InChIInChI=1S/C17H22N4OS/c1-12-4-5-18-10-15(12)20-6-8-21(9-7-20)17(22)14(3)16-19-13(2)11-23-16/h4-5,10-11,14H,6-9H2,1-3H3/t14-/m1/s1
InChIKeyHBFWQRIHMNSLML-CQSZACIVSA-N
MW330.46 g/mol
LogP2.61
Rot. Bonds3

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

(2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one (PubChem CID 164634667) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one
PubChem CID164634667
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one
SMILESCc1csc([C@@H](C)C(=O)N2CCN(c3cnccc3C)CC2)n1
InChIInChI=1S/C17H22N4OS/c1-12-4-5-18-10-15(12)20-6-8-21(9-7-20)17(22)14(3)16-19-13(2)11-23-16/h4-5,10-11,14H,6-9H2,1-3H3/t14-/m1/s1
InChIKeyHBFWQRIHMNSLML-CQSZACIVSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one (CID 164634667) is (2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one is Cc1csc([C@@H](C)C(=O)N2CCN(c3cnccc3C)CC2)n1.
What is the InChIKey of (2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one?
The InChIKey is HBFWQRIHMNSLML-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-4-5-18-10-15(12)20-6-8-21(9-7-20)17(22)14(3)16-19-13(2)11-23-16/h4-5,10-11,14H,6-9H2,1-3H3/t14-/m1/s1.
What are the key properties of (2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one?
(2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one has a molecular weight of 330.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 164634667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).