N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide

C20H21ClFN5O2S — CID 112811219

IUPACN-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C20H21ClFN5O2S/c1-13(19(29)24-17-10-14(21)2-3-16(17)22)26-6-4-25(5-7-26)12-15-11-18(28)27-8-9-30-20(27)23-15/h2-3,8-11,13H,4-7,12H2,1H3,(H,24,29)
InChIKeyJJBWPJBGCAMCPW-UHFFFAOYSA-N
MW449.94 g/mol
LogP2.69
Rot. Bonds5

About N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide

N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide (PubChem CID 112811219) has the molecular formula C20H21ClFN5O2S and a molecular weight of 449.94 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
PubChem CID112811219
Molecular FormulaC20H21ClFN5O2S
Molecular Weight449.94 g/mol
Exact Mass449.11
IUPAC NameN-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C20H21ClFN5O2S/c1-13(19(29)24-17-10-14(21)2-3-16(17)22)26-6-4-25(5-7-26)12-15-11-18(28)27-8-9-30-20(27)23-15/h2-3,8-11,13H,4-7,12H2,1H3,(H,24,29)
InChIKeyJJBWPJBGCAMCPW-UHFFFAOYSA-N
XLogP2.69
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide (CID 112811219) is N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide is CC(C(=O)Nc1cc(Cl)ccc1F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
The InChIKey is JJBWPJBGCAMCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2S/c1-13(19(29)24-17-10-14(21)2-3-16(17)22)26-6-4-25(5-7-26)12-15-11-18(28)27-8-9-30-20(27)23-15/h2-3,8-11,13H,4-7,12H2,1H3,(H,24,29).
What are the key properties of N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide has a molecular weight of 449.94 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 112811219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).