6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide

C21H21ClFN3O4S — CID 70672043

IUPAC6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
SMILESCCCCOc1c(C(=O)NCC(=O)Cc2ccc(Cl)c(F)c2)nc2sc(C)cn2c1=O
InChIInChI=1S/C21H21ClFN3O4S/c1-3-4-7-30-18-17(25-21-26(20(18)29)11-12(2)31-21)19(28)24-10-14(27)8-13-5-6-15(22)16(23)9-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,24,28)
InChIKeyIZECFHBPYVSEPA-UHFFFAOYSA-N
MW465.93 g/mol
LogP3.58
Rot. Bonds9

About 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide

6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide (PubChem CID 70672043) has the molecular formula C21H21ClFN3O4S and a molecular weight of 465.93 g/mol. Its IUPAC name is 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
PubChem CID70672043
Molecular FormulaC21H21ClFN3O4S
Molecular Weight465.93 g/mol
Exact Mass465.09
IUPAC Name6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide
SMILESCCCCOc1c(C(=O)NCC(=O)Cc2ccc(Cl)c(F)c2)nc2sc(C)cn2c1=O
InChIInChI=1S/C21H21ClFN3O4S/c1-3-4-7-30-18-17(25-21-26(20(18)29)11-12(2)31-21)19(28)24-10-14(27)8-13-5-6-15(22)16(23)9-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,24,28)
InChIKeyIZECFHBPYVSEPA-UHFFFAOYSA-N
XLogP3.58
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide?
The IUPAC name of 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide (CID 70672043) is 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide?
The canonical SMILES for 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide is CCCCOc1c(C(=O)NCC(=O)Cc2ccc(Cl)c(F)c2)nc2sc(C)cn2c1=O.
What is the InChIKey of 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide?
The InChIKey is IZECFHBPYVSEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S/c1-3-4-7-30-18-17(25-21-26(20(18)29)11-12(2)31-21)19(28)24-10-14(27)8-13-5-6-15(22)16(23)9-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,24,28).
What are the key properties of 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide?
6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide has a molecular weight of 465.93 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 70672043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).