5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine

C16H19N3O2S2 — CID 17463397

IUPAC5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine
SMILESc1cc2c(cc1CSc1nnc(NC3CCCCC3)s1)OCO2
InChIInChI=1S/C16H19N3O2S2/c1-2-4-12(5-3-1)17-15-18-19-16(23-15)22-9-11-6-7-13-14(8-11)21-10-20-13/h6-8,12H,1-5,9-10H2,(H,17,18)
InChIKeyOQXRLOXERJSXDX-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.30
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine

5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine (PubChem CID 17463397) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine
PubChem CID17463397
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine
SMILESc1cc2c(cc1CSc1nnc(NC3CCCCC3)s1)OCO2
InChIInChI=1S/C16H19N3O2S2/c1-2-4-12(5-3-1)17-15-18-19-16(23-15)22-9-11-6-7-13-14(8-11)21-10-20-13/h6-8,12H,1-5,9-10H2,(H,17,18)
InChIKeyOQXRLOXERJSXDX-UHFFFAOYSA-N
XLogP4.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40880961
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2114963
N-(1,3-benzodioxol-5-yl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4264328
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 134092918
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191032
N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46541182
6-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17426607
5-[(2-chlorophenyl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 17435424
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206
N-cyclohexyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 47096016
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27918639
4-(1,3-benzodioxol-5-yl)-N-cyclopentyl-1,3-thiazol-2-amine
CID 8961741

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine (CID 17463397) is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine is c1cc2c(cc1CSc1nnc(NC3CCCCC3)s1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine?
The InChIKey is OQXRLOXERJSXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-2-4-12(5-3-1)17-15-18-19-16(23-15)22-9-11-6-7-13-14(8-11)21-10-20-13/h6-8,12H,1-5,9-10H2,(H,17,18).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine?
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine has a molecular weight of 349.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17463397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).