N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

C13H20N4OS — CID 80617254

IUPACN-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)NC2CC3CCC2C3)s1
InChIInChI=1S/C13H20N4OS/c1-2-5-14-13-17-16-12(19-13)11(18)15-10-7-8-3-4-9(10)6-8/h8-10H,2-7H2,1H3,(H,14,17)(H,15,18)
InChIKeyRERWYTMHLRCGPK-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.28
Rot. Bonds5

About N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617254) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617254
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)NC2CC3CCC2C3)s1
InChIInChI=1S/C13H20N4OS/c1-2-5-14-13-17-16-12(19-13)11(18)15-10-7-8-3-4-9(10)6-8/h8-10H,2-7H2,1H3,(H,14,17)(H,15,18)
InChIKeyRERWYTMHLRCGPK-UHFFFAOYSA-N
XLogP2.28
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80617254) is N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is CCCNc1nnc(C(=O)NC2CC3CCC2C3)s1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RERWYTMHLRCGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-2-5-14-13-17-16-12(19-13)11(18)15-10-7-8-3-4-9(10)6-8/h8-10H,2-7H2,1H3,(H,14,17)(H,15,18).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 280.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).