1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C16H22N4OS2 — CID 2501631

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nnc(NC(C)C)s2)c1C
InChIInChI=1S/C16H22N4OS2/c1-6-7-20-11(4)8-13(12(20)5)14(21)9-22-16-19-18-15(23-16)17-10(2)3/h6,8,10H,1,7,9H2,2-5H3,(H,17,18)
InChIKeyWXYKNCSOMDQAAF-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.94
Rot. Bonds8

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2501631) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2501631
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nnc(NC(C)C)s2)c1C
InChIInChI=1S/C16H22N4OS2/c1-6-7-20-11(4)8-13(12(20)5)14(21)9-22-16-19-18-15(23-16)17-10(2)3/h6,8,10H,1,7,9H2,2-5H3,(H,17,18)
InChIKeyWXYKNCSOMDQAAF-UHFFFAOYSA-N
XLogP3.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8229332
2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 9207954
2-[[5-(Benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2084585
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2507482
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 2998364
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3648937
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4021154
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4880179
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8633655
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 9025468
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 16366819
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2630303

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2501631) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is C=CCn1c(C)cc(C(=O)CSc2nnc(NC(C)C)s2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is WXYKNCSOMDQAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-6-7-20-11(4)8-13(12(20)5)14(21)9-22-16-19-18-15(23-16)17-10(2)3/h6,8,10H,1,7,9H2,2-5H3,(H,17,18).
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 350.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2501631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).