N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

C18H13F6N3O2S — CID 90508411

IUPACN-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(=O)n2c(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)csc2n1
InChIInChI=1S/C18H13F6N3O2S/c1-9-4-14(28)27-13(8-30-16(27)26-9)2-3-25-15(29)10-5-11(17(19,20)21)7-12(6-10)18(22,23)24/h4-8H,2-3H2,1H3,(H,25,29)
InChIKeyLLQHLLWVWQJXKQ-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.07
Rot. Bonds4

About N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 90508411) has the molecular formula C18H13F6N3O2S and a molecular weight of 449.38 g/mol. Its IUPAC name is N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID90508411
Molecular FormulaC18H13F6N3O2S
Molecular Weight449.38 g/mol
Exact Mass449.06
IUPAC NameN-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(=O)n2c(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)csc2n1
InChIInChI=1S/C18H13F6N3O2S/c1-9-4-14(28)27-13(8-30-16(27)26-9)2-3-25-15(29)10-5-11(17(19,20)21)7-12(6-10)18(22,23)24/h4-8H,2-3H2,1H3,(H,25,29)
InChIKeyLLQHLLWVWQJXKQ-UHFFFAOYSA-N
XLogP4.07
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 90508411) is N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is Cc1cc(=O)n2c(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)csc2n1.
What is the InChIKey of N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is LLQHLLWVWQJXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O2S/c1-9-4-14(28)27-13(8-30-16(27)26-9)2-3-25-15(29)10-5-11(17(19,20)21)7-12(6-10)18(22,23)24/h4-8H,2-3H2,1H3,(H,25,29).
What are the key properties of N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 449.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 90508411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).