2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide

C17H22N4OS — CID 133451445

IUPAC2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCCCC1Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C17H22N4OS/c1-18-16(22)13-9-5-6-10-14(13)19-17-21-20-15(23-17)11-12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3,(H,18,22)(H,19,21)
InChIKeyIYSRWXHFGOSGEH-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.85
Rot. Bonds5

About 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide

2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide (PubChem CID 133451445) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide
PubChem CID133451445
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCCCC1Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C17H22N4OS/c1-18-16(22)13-9-5-6-10-14(13)19-17-21-20-15(23-17)11-12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3,(H,18,22)(H,19,21)
InChIKeyIYSRWXHFGOSGEH-UHFFFAOYSA-N
XLogP2.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide (CID 133451445) is 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCCCC1Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide?
The InChIKey is IYSRWXHFGOSGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-18-16(22)13-9-5-6-10-14(13)19-17-21-20-15(23-17)11-12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3,(H,18,22)(H,19,21).
What are the key properties of 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide?
2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 133451445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).