3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol

C16H21N3OS2 — CID 95936419

IUPAC3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol
SMILESCSc1nnc(CN(CCCO)[C@@H]2CCc3ccccc32)s1
InChIInChI=1S/C16H21N3OS2/c1-21-16-18-17-15(22-16)11-19(9-4-10-20)14-8-7-12-5-2-3-6-13(12)14/h2-3,5-6,14,20H,4,7-11H2,1H3/t14-/m1/s1
InChIKeyUQVCOHNCCISXBV-CQSZACIVSA-N
MW335.50 g/mol
LogP3.13
Rot. Bonds7

About 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol

3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol (PubChem CID 95936419) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol
PubChem CID95936419
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol
SMILESCSc1nnc(CN(CCCO)[C@@H]2CCc3ccccc32)s1
InChIInChI=1S/C16H21N3OS2/c1-21-16-18-17-15(22-16)11-19(9-4-10-20)14-8-7-12-5-2-3-6-13(12)14/h2-3,5-6,14,20H,4,7-11H2,1H3/t14-/m1/s1
InChIKeyUQVCOHNCCISXBV-CQSZACIVSA-N
XLogP3.13
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol
CID 95936420
3-[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]propan-1-ol
CID 111333724
3-[2,3-dihydro-1H-inden-1-yl-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]propan-1-ol
CID 111333738
3-[2,3-dihydro-1H-inden-1-yl(3-methoxypropyl)amino]propan-1-ol
CID 111333716
3-[2,3-dihydro-1H-inden-1-yl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]propan-1-ol
CID 111496463
2-[cyclohexyl-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol
CID 75370486
3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
CID 111333733
3-[2,3-dihydro-1H-inden-1-yl(piperidin-4-ylmethyl)amino]propan-1-ol
CID 119931689
3-[(1-methylpyrazol-4-yl)methyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 111799415
3-[3-methoxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 111799443
2-[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]-N-methyl-N-phenylacetamide
CID 111332362
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]amino]ethanol
CID 96547859

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol?
The IUPAC name of 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol (CID 95936419) is 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol?
The canonical SMILES for 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol is CSc1nnc(CN(CCCO)[C@@H]2CCc3ccccc32)s1.
What is the InChIKey of 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol?
The InChIKey is UQVCOHNCCISXBV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-21-16-18-17-15(22-16)11-19(9-4-10-20)14-8-7-12-5-2-3-6-13(12)14/h2-3,5-6,14,20H,4,7-11H2,1H3/t14-/m1/s1.
What are the key properties of 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol?
3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol has a molecular weight of 335.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol is sourced from PubChem (CID 95936419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).