1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride

C16H21ClN4OS2 — CID 119264879

IUPAC1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1(C(=O)Nc2nnc(SCc3ccccc3)s2)CCCCC1
InChIInChI=1S/C16H20N4OS2.ClH/c17-16(9-5-2-6-10-16)13(21)18-14-19-20-15(23-14)22-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11,17H2,(H,18,19,21);1H
InChIKeyDKQNYYDOMNJUND-UHFFFAOYSA-N
MW384.96 g/mol
LogP3.85
Rot. Bonds5

About 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride

1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119264879) has the molecular formula C16H21ClN4OS2 and a molecular weight of 384.96 g/mol. Its IUPAC name is 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride
PubChem CID119264879
Molecular FormulaC16H21ClN4OS2
Molecular Weight384.96 g/mol
Exact Mass384.08
IUPAC Name1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1(C(=O)Nc2nnc(SCc3ccccc3)s2)CCCCC1
InChIInChI=1S/C16H20N4OS2.ClH/c17-16(9-5-2-6-10-16)13(21)18-14-19-20-15(23-14)22-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11,17H2,(H,18,19,21);1H
InChIKeyDKQNYYDOMNJUND-UHFFFAOYSA-N
XLogP3.85
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.96
LogP ≤ 53.85
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

1-amino-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
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N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2558414
1-amino-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;dihydrochloride
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N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
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CID 55997181
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N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522
N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 121029882
(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6272121
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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride (CID 119264879) is 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride is Cl.NC1(C(=O)Nc2nnc(SCc3ccccc3)s2)CCCCC1.
What is the InChIKey of 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is DKQNYYDOMNJUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2.ClH/c17-16(9-5-2-6-10-16)13(21)18-14-19-20-15(23-14)22-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11,17H2,(H,18,19,21);1H.
What are the key properties of 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride?
1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 384.96 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119264879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).