5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C22H25N5O2S3 — CID 16605562

IUPAC5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn2)s1
InChIInChI=1S/C22H25N5O2S3/c1-2-12-23-21-25-26-22(31-21)30-20-9-8-19(16-24-20)32(28,29)27-13-10-18(11-14-27)15-17-6-4-3-5-7-17/h2-9,16,18H,1,10-15H2,(H,23,25)
InChIKeyMHYQJSUEKAVGTK-UHFFFAOYSA-N
MW487.68 g/mol
LogP4.33
Rot. Bonds9

About 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 16605562) has the molecular formula C22H25N5O2S3 and a molecular weight of 487.68 g/mol. Its IUPAC name is 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID16605562
Molecular FormulaC22H25N5O2S3
Molecular Weight487.68 g/mol
Exact Mass487.12
IUPAC Name5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn2)s1
InChIInChI=1S/C22H25N5O2S3/c1-2-12-23-21-25-26-22(31-21)30-20-9-8-19(16-24-20)32(28,29)27-13-10-18(11-14-27)15-17-6-4-3-5-7-17/h2-9,16,18H,1,10-15H2,(H,23,25)
InChIKeyMHYQJSUEKAVGTK-UHFFFAOYSA-N
XLogP4.33
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 54.33
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-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 16617996
(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8574021
5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7798243
N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517878
(4-benzylpiperidin-1-yl)-[5-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109180504
N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55523310
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
(2S)-N-cyclopropyl-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8603173
(4-benzylpiperidin-1-yl)-[4-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109202348
N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798185
N-benzyl-5-(4-methylidenepiperidin-1-yl)sulfonylpyridin-2-amine
CID 70304486
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 32681682

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 16605562) is 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(Sc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn2)s1.
What is the InChIKey of 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is MHYQJSUEKAVGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S3/c1-2-12-23-21-25-26-22(31-21)30-20-9-8-19(16-24-20)32(28,29)27-13-10-18(11-14-27)15-17-6-4-3-5-7-17/h2-9,16,18H,1,10-15H2,(H,23,25).
What are the key properties of 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 487.68 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-benzylpiperidin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16605562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).