1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C15H16N4OS2 — CID 2501618

IUPAC1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC(C)Nc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C15H16N4OS2/c1-9(2)17-14-18-19-15(22-14)21-8-13(20)11-7-16-12-6-4-3-5-10(11)12/h3-7,9,16H,8H2,1-2H3,(H,17,18)
InChIKeyBONOJBSUPKGOOG-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.81
Rot. Bonds6

About 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2501618) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2501618
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC Name1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC(C)Nc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C15H16N4OS2/c1-9(2)17-14-18-19-15(22-14)21-8-13(20)11-7-16-12-6-4-3-5-10(11)12/h3-7,9,16H,8H2,1-2H3,(H,17,18)
InChIKeyBONOJBSUPKGOOG-UHFFFAOYSA-N
XLogP3.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2501618) is 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC(C)Nc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is BONOJBSUPKGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-9(2)17-14-18-19-15(22-14)21-8-13(20)11-7-16-12-6-4-3-5-10(11)12/h3-7,9,16H,8H2,1-2H3,(H,17,18).
What are the key properties of 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 332.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2501618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).