N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide

C18H29N3OS3 — CID 57481083

IUPACN-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide
SMILESCSc1nsc(SCCCCC(=O)NCC2CCC3CC2C3(C)C)n1
InChIInChI=1S/C18H29N3OS3/c1-18(2)13-8-7-12(14(18)10-13)11-19-15(22)6-4-5-9-24-17-20-16(23-3)21-25-17/h12-14H,4-11H2,1-3H3,(H,19,22)
InChIKeyCDHCEBSOSLZVMO-UHFFFAOYSA-N
MW399.65 g/mol
LogP4.71
Rot. Bonds9

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide (PubChem CID 57481083) has the molecular formula C18H29N3OS3 and a molecular weight of 399.65 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide.

Molecular Properties

Compound NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide
PubChem CID57481083
Molecular FormulaC18H29N3OS3
Molecular Weight399.65 g/mol
Exact Mass399.15
IUPAC NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide
SMILESCSc1nsc(SCCCCC(=O)NCC2CCC3CC2C3(C)C)n1
InChIInChI=1S/C18H29N3OS3/c1-18(2)13-8-7-12(14(18)10-13)11-19-15(22)6-4-5-9-24-17-20-16(23-3)21-25-17/h12-14H,4-11H2,1-3H3,(H,19,22)
InChIKeyCDHCEBSOSLZVMO-UHFFFAOYSA-N
XLogP4.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide?
The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide (CID 57481083) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide.
What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide?
The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide is CSc1nsc(SCCCCC(=O)NCC2CCC3CC2C3(C)C)n1.
What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide?
The InChIKey is CDHCEBSOSLZVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS3/c1-18(2)13-8-7-12(14(18)10-13)11-19-15(22)6-4-5-9-24-17-20-16(23-3)21-25-17/h12-14H,4-11H2,1-3H3,(H,19,22).
What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide?
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide has a molecular weight of 399.65 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanamide is sourced from PubChem (CID 57481083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).