N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C14H25N3OS — CID 80620320

IUPACN-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OC2CCC(C)C(C)C2)s1
InChIInChI=1S/C14H25N3OS/c1-4-7-15-9-13-16-17-14(19-13)18-12-6-5-10(2)11(3)8-12/h10-12,15H,4-9H2,1-3H3
InChIKeyKDDJJMZKWVXLRY-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.24
Rot. Bonds6

About N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80620320) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80620320
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC NameN-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OC2CCC(C)C(C)C2)s1
InChIInChI=1S/C14H25N3OS/c1-4-7-15-9-13-16-17-14(19-13)18-12-6-5-10(2)11(3)8-12/h10-12,15H,4-9H2,1-3H3
InChIKeyKDDJJMZKWVXLRY-UHFFFAOYSA-N
XLogP3.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80620320) is N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(OC2CCC(C)C(C)C2)s1.
What is the InChIKey of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is KDDJJMZKWVXLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-4-7-15-9-13-16-17-14(19-13)18-12-6-5-10(2)11(3)8-12/h10-12,15H,4-9H2,1-3H3.
What are the key properties of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80620320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).