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

C13H23N3OS — CID 80619946

IUPACN-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(OCC2CCCCC2)s1
InChIInChI=1S/C13H23N3OS/c1-10(2)14-8-12-15-16-13(18-12)17-9-11-6-4-3-5-7-11/h10-11,14H,3-9H2,1-2H3
InChIKeyLFTOWHXTCXZQKM-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.00
Rot. Bonds6

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

N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80619946) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80619946
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(OCC2CCCCC2)s1
InChIInChI=1S/C13H23N3OS/c1-10(2)14-8-12-15-16-13(18-12)17-9-11-6-4-3-5-7-11/h10-11,14H,3-9H2,1-2H3
InChIKeyLFTOWHXTCXZQKM-UHFFFAOYSA-N
XLogP3.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80619946) is N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(OCC2CCCCC2)s1.
What is the InChIKey of N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is LFTOWHXTCXZQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-10(2)14-8-12-15-16-13(18-12)17-9-11-6-4-3-5-7-11/h10-11,14H,3-9H2,1-2H3.
What are the key properties of N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 269.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80619946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).