N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C14H25N3OS2 — CID 83138106

IUPACN-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCOCCNCCCc1nnc(CC2CCSCC2)s1
InChIInChI=1S/C14H25N3OS2/c1-18-8-7-15-6-2-3-13-16-17-14(20-13)11-12-4-9-19-10-5-12/h12,15H,2-11H2,1H3
InChIKeyWHGGRKWYRDKANY-UHFFFAOYSA-N
MW315.51 g/mol
LogP2.39
Rot. Bonds9

About N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 83138106) has the molecular formula C14H25N3OS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID83138106
Molecular FormulaC14H25N3OS2
Molecular Weight315.51 g/mol
Exact Mass315.14
IUPAC NameN-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCOCCNCCCc1nnc(CC2CCSCC2)s1
InChIInChI=1S/C14H25N3OS2/c1-18-8-7-15-6-2-3-13-16-17-14(20-13)11-12-4-9-19-10-5-12/h12,15H,2-11H2,1H3
InChIKeyWHGGRKWYRDKANY-UHFFFAOYSA-N
XLogP2.39
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 83138106) is N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is COCCNCCCc1nnc(CC2CCSCC2)s1.
What is the InChIKey of N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is WHGGRKWYRDKANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS2/c1-18-8-7-15-6-2-3-13-16-17-14(20-13)11-12-4-9-19-10-5-12/h12,15H,2-11H2,1H3.
What are the key properties of N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 315.51 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 83138106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).