N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

C14H17N3OS2 — CID 79205801

IUPACN-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(C2Cc3ccccc3S2)s1
InChIInChI=1S/C14H17N3OS2/c1-18-7-6-15-9-13-16-17-14(20-13)12-8-10-4-2-3-5-11(10)19-12/h2-5,12,15H,6-9H2,1H3
InChIKeyHSISGKVVJYDIJY-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.66
Rot. Bonds6

About N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 79205801) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
PubChem CID79205801
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC NameN-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(C2Cc3ccccc3S2)s1
InChIInChI=1S/C14H17N3OS2/c1-18-7-6-15-9-13-16-17-14(20-13)12-8-10-4-2-3-5-11(10)19-12/h2-5,12,15H,6-9H2,1H3
InChIKeyHSISGKVVJYDIJY-UHFFFAOYSA-N
XLogP2.66
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.66
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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Related Compounds

N-[[5-(2,3-dihydro-1H-inden-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 106894431
N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720338
1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 79206033
2-(1-chloroethyl)-5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazole
CID 79206363
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-(2-methoxyethyl)pentan-1-amine
CID 79227819
2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 83136195
N-[[1-(2,3-dihydro-1H-inden-2-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107853826
2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 79271660
N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine
CID 80624438
2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623634
2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620130
2-methoxy-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 112605807

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (CID 79205801) is N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is COCCNCc1nnc(C2Cc3ccccc3S2)s1.
What is the InChIKey of N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is HSISGKVVJYDIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-18-7-6-15-9-13-16-17-14(20-13)12-8-10-4-2-3-5-11(10)19-12/h2-5,12,15H,6-9H2,1H3.
What are the key properties of N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 307.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79205801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).