2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C18H23N5O2S2 — CID 7385287

IUPAC2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)cc1
InChIInChI=1S/C18H23N5O2S2/c1-12-7-9-14(10-8-12)19-15(24)11-26-18-23-22-17(27-18)21-16(25)20-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,19,24)(H2,20,21,22,25)
InChIKeyRCLRGUJJJLWLFN-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.03
Rot. Bonds6

About 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 7385287) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID7385287
Molecular FormulaC18H23N5O2S2
Molecular Weight405.55 g/mol
Exact Mass405.13
IUPAC Name2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)cc1
InChIInChI=1S/C18H23N5O2S2/c1-12-7-9-14(10-8-12)19-15(24)11-26-18-23-22-17(27-18)21-16(25)20-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,19,24)(H2,20,21,22,25)
InChIKeyRCLRGUJJJLWLFN-UHFFFAOYSA-N
XLogP4.03
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.03
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 7385287) is 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)cc1.
What is the InChIKey of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is RCLRGUJJJLWLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-12-7-9-14(10-8-12)19-15(24)11-26-18-23-22-17(27-18)21-16(25)20-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,19,24)(H2,20,21,22,25).
What are the key properties of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 405.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7385287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).