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

C16H18N4OS2 — CID 2531393

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C16H18N4OS2/c1-2-3-8-17-15-19-20-16(23-15)22-10-14(21)12-9-18-13-7-5-4-6-11(12)13/h4-7,9,18H,2-3,8,10H2,1H3,(H,17,19)
InChIKeyKOROJKBANUBTJZ-UHFFFAOYSA-N
MW346.48 g/mol
LogP4.21
Rot. Bonds8

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

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 2531393) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID2531393
Molecular FormulaC16H18N4OS2
Molecular Weight346.48 g/mol
Exact Mass346.09
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C16H18N4OS2/c1-2-3-8-17-15-19-20-16(23-15)22-10-14(21)12-9-18-13-7-5-4-6-11(12)13/h4-7,9,18H,2-3,8,10H2,1H3,(H,17,19)
InChIKeyKOROJKBANUBTJZ-UHFFFAOYSA-N
XLogP4.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-3-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27987869
1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17454441
1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4006315
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 9362803
1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809834
N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 9208679
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 25493457
2-[[5-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883474
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 46639790
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 16500089
N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24592985

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 2531393) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is CCCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is KOROJKBANUBTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-2-3-8-17-15-19-20-16(23-15)22-10-14(21)12-9-18-13-7-5-4-6-11(12)13/h4-7,9,18H,2-3,8,10H2,1H3,(H,17,19).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 346.48 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 2531393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).