6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

C18H25N5OS — CID 126888178

IUPAC6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
SMILESCOc1cc(NC2CCN(Cc3nc4c(s3)CCCC4)CC2)ncn1
InChIInChI=1S/C18H25N5OS/c1-24-17-10-16(19-12-20-17)21-13-6-8-23(9-7-13)11-18-22-14-4-2-3-5-15(14)25-18/h10,12-13H,2-9,11H2,1H3,(H,19,20,21)
InChIKeyXHACPJQVIJEGDC-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.90
Rot. Bonds5

About 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine (PubChem CID 126888178) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
PubChem CID126888178
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
SMILESCOc1cc(NC2CCN(Cc3nc4c(s3)CCCC4)CC2)ncn1
InChIInChI=1S/C18H25N5OS/c1-24-17-10-16(19-12-20-17)21-13-6-8-23(9-7-13)11-18-22-14-4-2-3-5-15(14)25-18/h10,12-13H,2-9,11H2,1H3,(H,19,20,21)
InChIKeyXHACPJQVIJEGDC-UHFFFAOYSA-N
XLogP2.90
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine?
The IUPAC name of 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine (CID 126888178) is 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine is COc1cc(NC2CCN(Cc3nc4c(s3)CCCC4)CC2)ncn1.
What is the InChIKey of 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine?
The InChIKey is XHACPJQVIJEGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-24-17-10-16(19-12-20-17)21-13-6-8-23(9-7-13)11-18-22-14-4-2-3-5-15(14)25-18/h10,12-13H,2-9,11H2,1H3,(H,19,20,21).
What are the key properties of 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine?
6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine has a molecular weight of 359.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 126888178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).