7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H14BrN3OS2 — CID 51178605

IUPAC7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN(C)Cc3ccc(Br)s3)cc(=O)n12
InChIInChI=1S/C14H14BrN3OS2/c1-9-8-20-14-16-10(5-13(19)18(9)14)6-17(2)7-11-3-4-12(15)21-11/h3-5,8H,6-7H2,1-2H3
InChIKeyRGEXWSQWCRJJFE-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.52
Rot. Bonds4

About 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51178605) has the molecular formula C14H14BrN3OS2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51178605
Molecular FormulaC14H14BrN3OS2
Molecular Weight384.32 g/mol
Exact Mass382.98
IUPAC Name7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN(C)Cc3ccc(Br)s3)cc(=O)n12
InChIInChI=1S/C14H14BrN3OS2/c1-9-8-20-14-16-10(5-13(19)18(9)14)6-17(2)7-11-3-4-12(15)21-11/h3-5,8H,6-7H2,1-2H3
InChIKeyRGEXWSQWCRJJFE-UHFFFAOYSA-N
XLogP3.52
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51178605) is 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN(C)Cc3ccc(Br)s3)cc(=O)n12.
What is the InChIKey of 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RGEXWSQWCRJJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS2/c1-9-8-20-14-16-10(5-13(19)18(9)14)6-17(2)7-11-3-4-12(15)21-11/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 384.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51178605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).