4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one

C19H21N5OS2 — CID 163357375

IUPAC4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCSc1ccc2nc(N3CCN(c4nc(C5CC5)cc(=O)[nH]4)CC3)sc2c1
InChIInChI=1S/C19H21N5OS2/c1-26-13-4-5-14-16(10-13)27-19(21-14)24-8-6-23(7-9-24)18-20-15(12-2-3-12)11-17(25)22-18/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,22,25)
InChIKeyBXOLXQYJSBGLLX-UHFFFAOYSA-N
MW399.55 g/mol
LogP3.31
Rot. Bonds4

About 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one

4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 163357375) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID163357375
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC Name4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCSc1ccc2nc(N3CCN(c4nc(C5CC5)cc(=O)[nH]4)CC3)sc2c1
InChIInChI=1S/C19H21N5OS2/c1-26-13-4-5-14-16(10-13)27-19(21-14)24-8-6-23(7-9-24)18-20-15(12-2-3-12)11-17(25)22-18/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,22,25)
InChIKeyBXOLXQYJSBGLLX-UHFFFAOYSA-N
XLogP3.31
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 163357375) is 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one is CSc1ccc2nc(N3CCN(c4nc(C5CC5)cc(=O)[nH]4)CC3)sc2c1.
What is the InChIKey of 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is BXOLXQYJSBGLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-26-13-4-5-14-16(10-13)27-19(21-14)24-8-6-23(7-9-24)18-20-15(12-2-3-12)11-17(25)22-18/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,22,25).
What are the key properties of 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one?
4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 399.55 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 163357375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).