1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

C16H21N3O2S2 — CID 56529300

IUPAC1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESCCCNc1nnc(SC(CC)C(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C16H21N3O2S2/c1-4-10-17-15-18-19-16(23-15)22-13(5-2)14(20)11-6-8-12(21-3)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyPDQFWSCFMIZGIW-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.12
Rot. Bonds9

About 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (PubChem CID 56529300) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
PubChem CID56529300
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESCCCNc1nnc(SC(CC)C(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C16H21N3O2S2/c1-4-10-17-15-18-19-16(23-15)22-13(5-2)14(20)11-6-8-12(21-3)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyPDQFWSCFMIZGIW-UHFFFAOYSA-N
XLogP4.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441
1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826351
ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7587113
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863696
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971
(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9378718
N-(4-methoxyphenyl)-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618566
(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144
N-(4-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23970277
(2S)-1-(4-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863575
(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7969447

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (CID 56529300) is 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is CCCNc1nnc(SC(CC)C(=O)c2ccc(OC)cc2)s1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The InChIKey is PDQFWSCFMIZGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-4-10-17-15-18-19-16(23-15)22-13(5-2)14(20)11-6-8-12(21-3)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one has a molecular weight of 351.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 56529300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).