N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C21H24ClN5O2S — CID 46363985

IUPACN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1ccc(Cl)cc1N1CCN(CCNC(=O)c2cnc3scc(C)n3c2=O)CC1
InChIInChI=1S/C21H24ClN5O2S/c1-14-3-4-16(22)11-18(14)26-9-7-25(8-10-26)6-5-23-19(28)17-12-24-21-27(20(17)29)15(2)13-30-21/h3-4,11-13H,5-10H2,1-2H3,(H,23,28)
InChIKeyVWGSJFRCYNDTLQ-UHFFFAOYSA-N
MW445.98 g/mol
LogP2.58
Rot. Bonds5

About N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 46363985) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID46363985
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1ccc(Cl)cc1N1CCN(CCNC(=O)c2cnc3scc(C)n3c2=O)CC1
InChIInChI=1S/C21H24ClN5O2S/c1-14-3-4-16(22)11-18(14)26-9-7-25(8-10-26)6-5-23-19(28)17-12-24-21-27(20(17)29)15(2)13-30-21/h3-4,11-13H,5-10H2,1-2H3,(H,23,28)
InChIKeyVWGSJFRCYNDTLQ-UHFFFAOYSA-N
XLogP2.58
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 46363985) is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is Cc1ccc(Cl)cc1N1CCN(CCNC(=O)c2cnc3scc(C)n3c2=O)CC1.
What is the InChIKey of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is VWGSJFRCYNDTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-14-3-4-16(22)11-18(14)26-9-7-25(8-10-26)6-5-23-19(28)17-12-24-21-27(20(17)29)15(2)13-30-21/h3-4,11-13H,5-10H2,1-2H3,(H,23,28).
What are the key properties of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 445.98 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 46363985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).