1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C12H18N4O2S2 — CID 16517808

IUPAC1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESC=CCNc1nnc(SC(C)C(=O)N2CCOCC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-3-4-13-11-14-15-12(20-11)19-9(2)10(17)16-5-7-18-8-6-16/h3,9H,1,4-8H2,2H3,(H,13,14)
InChIKeyQSGWEOPIZYBRCS-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.48
Rot. Bonds6

About 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 16517808) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID16517808
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESC=CCNc1nnc(SC(C)C(=O)N2CCOCC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-3-4-13-11-14-15-12(20-11)19-9(2)10(17)16-5-7-18-8-6-16/h3,9H,1,4-8H2,2H3,(H,13,14)
InChIKeyQSGWEOPIZYBRCS-UHFFFAOYSA-N
XLogP1.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.48
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

2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42897337
(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8574021
1-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091953
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797762
2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 17406320
(2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41295678
(2R)-1-(4-methylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7797648
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797066
4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 42897190
N'-[(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8956974
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51321751
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 11916061

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 16517808) is 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is C=CCNc1nnc(SC(C)C(=O)N2CCOCC2)s1.
What is the InChIKey of 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is QSGWEOPIZYBRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-3-4-13-11-14-15-12(20-11)19-9(2)10(17)16-5-7-18-8-6-16/h3,9H,1,4-8H2,2H3,(H,13,14).
What are the key properties of 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 314.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 16517808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).