3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

C15H17N5OS — CID 72926255

IUPAC3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1nc(NCc2nc3c(s2)CCCC3)c2c(C)noc2n1
InChIInChI=1S/C15H17N5OS/c1-8-13-14(17-9(2)18-15(13)21-20-8)16-7-12-19-10-5-3-4-6-11(10)22-12/h3-7H2,1-2H3,(H,16,17,18)
InChIKeyYHQQDTBXJPVZEB-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.18
Rot. Bonds3

About 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (PubChem CID 72926255) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
PubChem CID72926255
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1nc(NCc2nc3c(s2)CCCC3)c2c(C)noc2n1
InChIInChI=1S/C15H17N5OS/c1-8-13-14(17-9(2)18-15(13)21-20-8)16-7-12-19-10-5-3-4-6-11(10)22-12/h3-7H2,1-2H3,(H,16,17,18)
InChIKeyYHQQDTBXJPVZEB-UHFFFAOYSA-N
XLogP3.18
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (CID 72926255) is 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is Cc1nc(NCc2nc3c(s2)CCCC3)c2c(C)noc2n1.
What is the InChIKey of 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is YHQQDTBXJPVZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-8-13-14(17-9(2)18-15(13)21-20-8)16-7-12-19-10-5-3-4-6-11(10)22-12/h3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 315.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72926255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).