2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C13H18N6O2S3 — CID 18578448

IUPAC2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)n1
InChIInChI=1S/C13H18N6O2S3/c1-7-5-22-10(14-7)15-8(20)6-23-12-19-18-11(24-12)16-9(21)17-13(2,3)4/h5H,6H2,1-4H3,(H,14,15,20)(H2,16,17,18,21)
InChIKeyINXRXXAHCNLSQJ-UHFFFAOYSA-N
MW386.53 g/mol
LogP2.95
Rot. Bonds5

About 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 18578448) has the molecular formula C13H18N6O2S3 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID18578448
Molecular FormulaC13H18N6O2S3
Molecular Weight386.53 g/mol
Exact Mass386.07
IUPAC Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)n1
InChIInChI=1S/C13H18N6O2S3/c1-7-5-22-10(14-7)15-8(20)6-23-12-19-18-11(24-12)16-9(21)17-13(2,3)4/h5H,6H2,1-4H3,(H,14,15,20)(H2,16,17,18,21)
InChIKeyINXRXXAHCNLSQJ-UHFFFAOYSA-N
XLogP2.95
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 18578448) is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)n1.
What is the InChIKey of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is INXRXXAHCNLSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S3/c1-7-5-22-10(14-7)15-8(20)6-23-12-19-18-11(24-12)16-9(21)17-13(2,3)4/h5H,6H2,1-4H3,(H,14,15,20)(H2,16,17,18,21).
What are the key properties of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 386.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 18578448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).