2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride

C18H23ClN4OS2 — CID 119677545

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C18H22N4OS2.ClH/c23-16(10-13-8-14-6-7-15(9-13)19-14)20-17-21-22-18(25-17)24-11-12-4-2-1-3-5-12;/h1-5,13-15,19H,6-11H2,(H,20,21,23);1H
InChIKeyNLAPTCSRBXSARB-UHFFFAOYSA-N
MW411.00 g/mol
LogP4.11
Rot. Bonds6

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride (PubChem CID 119677545) has the molecular formula C18H23ClN4OS2 and a molecular weight of 411.00 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride
PubChem CID119677545
Molecular FormulaC18H23ClN4OS2
Molecular Weight411.00 g/mol
Exact Mass410.10
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C18H22N4OS2.ClH/c23-16(10-13-8-14-6-7-15(9-13)19-14)20-17-21-22-18(25-17)24-11-12-4-2-1-3-5-12;/h1-5,13-15,19H,6-11H2,(H,20,21,23);1H
InChIKeyNLAPTCSRBXSARB-UHFFFAOYSA-N
XLogP4.11
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.00
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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CID 51199308
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CID 61284339
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CID 9484056
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 43025617
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CID 119673021
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride (CID 119677545) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride is Cl.O=C(CC1CC2CCC(C1)N2)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride?
The InChIKey is NLAPTCSRBXSARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2.ClH/c23-16(10-13-8-14-6-7-15(9-13)19-14)20-17-21-22-18(25-17)24-11-12-4-2-1-3-5-12;/h1-5,13-15,19H,6-11H2,(H,20,21,23);1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride has a molecular weight of 411.00 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 119677545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).