4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide

C17H20N4OS3 — CID 57056966

IUPAC4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide
SMILESO=C(NS)c1ccc(CSc2nsnc2C2CN3CCCC2C3)cc1
InChIInChI=1S/C17H20N4OS3/c22-16(18-23)12-5-3-11(4-6-12)10-24-17-15(19-25-20-17)14-9-21-7-1-2-13(14)8-21/h3-6,13-14,23H,1-2,7-10H2,(H,18,22)
InChIKeyCMBUSXFUWLAMFL-UHFFFAOYSA-N
MW392.58 g/mol
LogP3.21
Rot. Bonds5

About 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide

4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide (PubChem CID 57056966) has the molecular formula C17H20N4OS3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide.

Molecular Properties

Compound Name4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide
PubChem CID57056966
Molecular FormulaC17H20N4OS3
Molecular Weight392.58 g/mol
Exact Mass392.08
IUPAC Name4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide
SMILESO=C(NS)c1ccc(CSc2nsnc2C2CN3CCCC2C3)cc1
InChIInChI=1S/C17H20N4OS3/c22-16(18-23)12-5-3-11(4-6-12)10-24-17-15(19-25-20-17)14-9-21-7-1-2-13(14)8-21/h3-6,13-14,23H,1-2,7-10H2,(H,18,22)
InChIKeyCMBUSXFUWLAMFL-UHFFFAOYSA-N
XLogP3.21
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile
CID 10291116
bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate
CID 57206230
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 131719928
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398266
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 86966207
(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid
CID 138028577
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124575021
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491620
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
CID 19365837
4-(quinazolin-4-ylsulfanylmethyl)benzoic acid
CID 60625185
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 40810762

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide?
The IUPAC name of 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide (CID 57056966) is 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide.
What is the SMILES notation for 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide?
The canonical SMILES for 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide is O=C(NS)c1ccc(CSc2nsnc2C2CN3CCCC2C3)cc1.
What is the InChIKey of 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide?
The InChIKey is CMBUSXFUWLAMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS3/c22-16(18-23)12-5-3-11(4-6-12)10-24-17-15(19-25-20-17)14-9-21-7-1-2-13(14)8-21/h3-6,13-14,23H,1-2,7-10H2,(H,18,22).
What are the key properties of 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide?
4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide has a molecular weight of 392.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide is sourced from PubChem (CID 57056966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).