2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone

C15H18N4O2S — CID 52906255

IUPAC2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1cccc(Nc2nnc(CC(=O)N3CCCC3)s2)c1
InChIInChI=1S/C15H18N4O2S/c1-21-12-6-4-5-11(9-12)16-15-18-17-13(22-15)10-14(20)19-7-2-3-8-19/h4-6,9H,2-3,7-8,10H2,1H3,(H,16,18)
InChIKeyPPORXGPGMRVOPZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.46
Rot. Bonds5

About 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone

2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 52906255) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone
PubChem CID52906255
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1cccc(Nc2nnc(CC(=O)N3CCCC3)s2)c1
InChIInChI=1S/C15H18N4O2S/c1-21-12-6-4-5-11(9-12)16-15-18-17-13(22-15)10-14(20)19-7-2-3-8-19/h4-6,9H,2-3,7-8,10H2,1H3,(H,16,18)
InChIKeyPPORXGPGMRVOPZ-UHFFFAOYSA-N
XLogP2.46
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea
CID 50825461
1-(2,4-dimethoxyphenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]urea
CID 50825460
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
N-(3-methoxyphenyl)-1,4-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 46393972
azepan-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109196797
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
N-(cyclohexylcarbamoyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2676499
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7274771
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518875
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 30941964
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone (CID 52906255) is 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone is COc1cccc(Nc2nnc(CC(=O)N3CCCC3)s2)c1.
What is the InChIKey of 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is PPORXGPGMRVOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-21-12-6-4-5-11(9-12)16-15-18-17-13(22-15)10-14(20)19-7-2-3-8-19/h4-6,9H,2-3,7-8,10H2,1H3,(H,16,18).
What are the key properties of 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone?
2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 318.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 52906255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).