1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine

C16H25N3S — CID 81098722

IUPAC1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(C2C3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C16H25N3S/c1-3-13(17-2)15-18-19-16(20-15)14-11-5-9-4-10(7-11)8-12(14)6-9/h9-14,17H,3-8H2,1-2H3
InChIKeyJWPWEVWUEGMYPK-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.75
Rot. Bonds4

About 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine

1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 81098722) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID81098722
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(C2C3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C16H25N3S/c1-3-13(17-2)15-18-19-16(20-15)14-11-5-9-4-10(7-11)8-12(14)6-9/h9-14,17H,3-8H2,1-2H3
InChIKeyJWPWEVWUEGMYPK-UHFFFAOYSA-N
XLogP3.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (CID 81098722) is 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is CCC(NC)c1nnc(C2C3CC4CC(C3)CC2C4)s1.
What is the InChIKey of 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is JWPWEVWUEGMYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-13(17-2)15-18-19-16(20-15)14-11-5-9-4-10(7-11)8-12(14)6-9/h9-14,17H,3-8H2,1-2H3.
What are the key properties of 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 81098722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).