7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H18Cl2N4O2S — CID 46656375

IUPAC7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC1(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H18Cl2N4O2S/c1-15(10-16(15,17)18)13(24)21-4-2-20(3-5-21)9-11-8-12(23)22-6-7-25-14(22)19-11/h6-8H,2-5,9-10H2,1H3
InChIKeyYLLZJQQASNYDLW-UHFFFAOYSA-N
MW401.32 g/mol
LogP1.98
Rot. Bonds3

About 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46656375) has the molecular formula C16H18Cl2N4O2S and a molecular weight of 401.32 g/mol. Its IUPAC name is 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46656375
Molecular FormulaC16H18Cl2N4O2S
Molecular Weight401.32 g/mol
Exact Mass400.05
IUPAC Name7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC1(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H18Cl2N4O2S/c1-15(10-16(15,17)18)13(24)21-4-2-20(3-5-21)9-11-8-12(23)22-6-7-25-14(22)19-11/h6-8H,2-5,9-10H2,1H3
InChIKeyYLLZJQQASNYDLW-UHFFFAOYSA-N
XLogP1.98
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46656375) is 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC1(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1(Cl)Cl.
What is the InChIKey of 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is YLLZJQQASNYDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O2S/c1-15(10-16(15,17)18)13(24)21-4-2-20(3-5-21)9-11-8-12(23)22-6-7-25-14(22)19-11/h6-8H,2-5,9-10H2,1H3.
What are the key properties of 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 401.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46656375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).