1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C19H20N4O2S2 — CID 2090522

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C
InChIInChI=1S/C19H20N4O2S2/c1-11-16(13(3)24)12(2)21-17(11)15(25)10-26-19-23-22-18(27-19)20-9-14-7-5-4-6-8-14/h4-8,21H,9-10H2,1-3H3,(H,20,22)
InChIKeyXZXYRGRXPSISNW-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.27
Rot. Bonds8

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2090522) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2090522
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C
InChIInChI=1S/C19H20N4O2S2/c1-11-16(13(3)24)12(2)21-17(11)15(25)10-26-19-23-22-18(27-19)20-9-14-7-5-4-6-8-14/h4-8,21H,9-10H2,1-3H3,(H,20,22)
InChIKeyXZXYRGRXPSISNW-UHFFFAOYSA-N
XLogP4.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2663016
N-(2-acetylphenyl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2608076
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7855249
ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2478246
6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 4554531
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 17421626
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9327457
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate
CID 42153889

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2090522) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is XZXYRGRXPSISNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-11-16(13(3)24)12(2)21-17(11)15(25)10-26-19-23-22-18(27-19)20-9-14-7-5-4-6-8-14/h4-8,21H,9-10H2,1-3H3,(H,20,22).
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 400.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2090522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).