5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C16H20N4O3S3 — CID 7798243

IUPAC5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C16H20N4O3S3/c1-2-6-17-15-18-19-16(25-15)24-12-13-4-3-5-14(11-13)26(21,22)20-7-9-23-10-8-20/h2-5,11H,1,6-10,12H2,(H,17,18)
InChIKeyLEIFBRUNNMILQD-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.45
Rot. Bonds8

About 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 7798243) has the molecular formula C16H20N4O3S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID7798243
Molecular FormulaC16H20N4O3S3
Molecular Weight412.56 g/mol
Exact Mass412.07
IUPAC Name5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C16H20N4O3S3/c1-2-6-17-15-18-19-16(25-15)24-12-13-4-3-5-14(11-13)26(21,22)20-7-9-23-10-8-20/h2-5,11H,1,6-10,12H2,(H,17,18)
InChIKeyLEIFBRUNNMILQD-UHFFFAOYSA-N
XLogP2.45
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 41074445
N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 30516335
N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517878
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517907
4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine
CID 7785141
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519439
4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7458388
5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 16605562
[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005154
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829132
N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55882785
3-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 2711286

Frequently Asked Questions

What is the IUPAC name of 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 7798243) is 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)s1.
What is the InChIKey of 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is LEIFBRUNNMILQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S3/c1-2-6-17-15-18-19-16(25-15)24-12-13-4-3-5-14(11-13)26(21,22)20-7-9-23-10-8-20/h2-5,11H,1,6-10,12H2,(H,17,18).
What are the key properties of 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 412.56 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7798243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).