6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine

C17H25FN6OS — CID 67988365

IUPAC6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSC2=NC3CCCCC3O2)nc(NC2CCC(F)CC2)n1
InChIInChI=1S/C17H25FN6OS/c18-10-5-7-11(8-6-10)20-16-23-14(22-15(19)24-16)9-26-17-21-12-3-1-2-4-13(12)25-17/h10-13H,1-9H2,(H3,19,20,22,23,24)
InChIKeyCSRXTUBMMUEZRD-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.08
Rot. Bonds4

About 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine

6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine (PubChem CID 67988365) has the molecular formula C17H25FN6OS and a molecular weight of 380.49 g/mol. Its IUPAC name is 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine
PubChem CID67988365
Molecular FormulaC17H25FN6OS
Molecular Weight380.49 g/mol
Exact Mass380.18
IUPAC Name6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSC2=NC3CCCCC3O2)nc(NC2CCC(F)CC2)n1
InChIInChI=1S/C17H25FN6OS/c18-10-5-7-11(8-6-10)20-16-23-14(22-15(19)24-16)9-26-17-21-12-3-1-2-4-13(12)25-17/h10-13H,1-9H2,(H3,19,20,22,23,24)
InChIKeyCSRXTUBMMUEZRD-UHFFFAOYSA-N
XLogP3.08
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine (CID 67988365) is 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CSC2=NC3CCCCC3O2)nc(NC2CCC(F)CC2)n1.
What is the InChIKey of 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CSRXTUBMMUEZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6OS/c18-10-5-7-11(8-6-10)20-16-23-14(22-15(19)24-16)9-26-17-21-12-3-1-2-4-13(12)25-17/h10-13H,1-9H2,(H3,19,20,22,23,24).
What are the key properties of 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine?
6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 380.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylsulfanylmethyl)-2-N-(4-fluorocyclohexyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67988365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).