7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H18N4OS2 — CID 71864589

IUPAC7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1cc(=O)n2ccsc2n1)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N4OS2/c1-19(10-14-18-12-4-2-3-5-13(12)23-14)9-11-8-15(21)20-6-7-22-16(20)17-11/h6-8H,2-5,9-10H2,1H3
InChIKeyUTNJAJDBOTUBGI-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.72
Rot. Bonds4

About 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 71864589) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID71864589
Molecular FormulaC16H18N4OS2
Molecular Weight346.48 g/mol
Exact Mass346.09
IUPAC Name7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1cc(=O)n2ccsc2n1)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N4OS2/c1-19(10-14-18-12-4-2-3-5-13(12)23-14)9-11-8-15(21)20-6-7-22-16(20)17-11/h6-8H,2-5,9-10H2,1H3
InChIKeyUTNJAJDBOTUBGI-UHFFFAOYSA-N
XLogP2.72
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 71864589) is 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CN(Cc1cc(=O)n2ccsc2n1)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UTNJAJDBOTUBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-19(10-14-18-12-4-2-3-5-13(12)23-14)9-11-8-15(21)20-6-7-22-16(20)17-11/h6-8H,2-5,9-10H2,1H3.
What are the key properties of 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 346.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 71864589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).