6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C25H25Cl2N5O2S — CID 42667021

IUPAC6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2scc(CC(=O)N3CCC(C)CC3)n2c(=O)c1-c1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H25Cl2N5O2S/c1-14-6-8-30(9-7-14)22(33)12-18-13-35-25-28-16(3)23(24(34)31(18)25)21-10-15(2)32(29-21)17-4-5-19(26)20(27)11-17/h4-5,10-11,13-14H,6-9,12H2,1-3H3
InChIKeyDRYDDWOUCPWATM-UHFFFAOYSA-N
MW530.48 g/mol
LogP5.33
Rot. Bonds4

About 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42667021) has the molecular formula C25H25Cl2N5O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42667021
Molecular FormulaC25H25Cl2N5O2S
Molecular Weight530.48 g/mol
Exact Mass529.11
IUPAC Name6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2scc(CC(=O)N3CCC(C)CC3)n2c(=O)c1-c1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H25Cl2N5O2S/c1-14-6-8-30(9-7-14)22(33)12-18-13-35-25-28-16(3)23(24(34)31(18)25)21-10-15(2)32(29-21)17-4-5-19(26)20(27)11-17/h4-5,10-11,13-14H,6-9,12H2,1-3H3
InChIKeyDRYDDWOUCPWATM-UHFFFAOYSA-N
XLogP5.33
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42667021) is 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1nc2scc(CC(=O)N3CCC(C)CC3)n2c(=O)c1-c1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DRYDDWOUCPWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2S/c1-14-6-8-30(9-7-14)22(33)12-18-13-35-25-28-16(3)23(24(34)31(18)25)21-10-15(2)32(29-21)17-4-5-19(26)20(27)11-17/h4-5,10-11,13-14H,6-9,12H2,1-3H3.
What are the key properties of 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 530.48 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42667021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).