3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide

C13H15N3O2S2 — CID 47460861

IUPAC3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
SMILESCC(C)Oc1nnc(SCc2cccc(C(N)=O)c2)s1
InChIInChI=1S/C13H15N3O2S2/c1-8(2)18-12-15-16-13(20-12)19-7-9-4-3-5-10(6-9)11(14)17/h3-6,8H,7H2,1-2H3,(H2,14,17)
InChIKeyAAGMFCFGUWACRJ-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.72
Rot. Bonds6

About 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide

3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 47460861) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
PubChem CID47460861
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
SMILESCC(C)Oc1nnc(SCc2cccc(C(N)=O)c2)s1
InChIInChI=1S/C13H15N3O2S2/c1-8(2)18-12-15-16-13(20-12)19-7-9-4-3-5-10(6-9)11(14)17/h3-6,8H,7H2,1-2H3,(H2,14,17)
InChIKeyAAGMFCFGUWACRJ-UHFFFAOYSA-N
XLogP2.72
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol
CID 110005301
3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631405
N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55988505
N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55989183
3-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]benzamide
CID 24692167
3-(1-hydroxypropan-2-ylsulfanylmethyl)benzamide
CID 115659478
3-[(3-aminophenyl)sulfanylmethyl]benzamide
CID 79133655
3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855
3-(2-methylpropyl)benzamide
CID 23130390
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-methylphenyl)benzamide
CID 141362947
2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 33342216
N-[1-(4-fluorophenyl)ethyl]-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55989818

Frequently Asked Questions

What is the IUPAC name of 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide (CID 47460861) is 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide is CC(C)Oc1nnc(SCc2cccc(C(N)=O)c2)s1.
What is the InChIKey of 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is AAGMFCFGUWACRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-8(2)18-12-15-16-13(20-12)19-7-9-4-3-5-10(6-9)11(14)17/h3-6,8H,7H2,1-2H3,(H2,14,17).
What are the key properties of 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 309.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 47460861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).