2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C25H24ClN5O2S — CID 166194206

IUPAC2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cnc4sc(Cc5ccccc5)cn4c3=O)cc2Cl)CC1
InChIInChI=1S/C25H24ClN5O2S/c1-29-9-11-30(12-10-29)22-8-7-18(14-21(22)26)28-23(32)20-15-27-25-31(24(20)33)16-19(34-25)13-17-5-3-2-4-6-17/h2-8,14-16H,9-13H2,1H3,(H,28,32)
InChIKeyKTTWUHHBBSSGCM-UHFFFAOYSA-N
MW494.02 g/mol
LogP4.00
Rot. Bonds5

About 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 166194206) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID166194206
Molecular FormulaC25H24ClN5O2S
Molecular Weight494.02 g/mol
Exact Mass493.13
IUPAC Name2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cnc4sc(Cc5ccccc5)cn4c3=O)cc2Cl)CC1
InChIInChI=1S/C25H24ClN5O2S/c1-29-9-11-30(12-10-29)22-8-7-18(14-21(22)26)28-23(32)20-15-27-25-31(24(20)33)16-19(34-25)13-17-5-3-2-4-6-17/h2-8,14-16H,9-13H2,1H3,(H,28,32)
InChIKeyKTTWUHHBBSSGCM-UHFFFAOYSA-N
XLogP4.00
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 166194206) is 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CN1CCN(c2ccc(NC(=O)c3cnc4sc(Cc5ccccc5)cn4c3=O)cc2Cl)CC1.
What is the InChIKey of 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is KTTWUHHBBSSGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c1-29-9-11-30(12-10-29)22-8-7-18(14-21(22)26)28-23(32)20-15-27-25-31(24(20)33)16-19(34-25)13-17-5-3-2-4-6-17/h2-8,14-16H,9-13H2,1H3,(H,28,32).
What are the key properties of 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 494.02 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 166194206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).