N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide

C24H40N2O2S — CID 3364270

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide
SMILESCC(NC(=O)CCSCCC(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2
InChIInChI=1S/C24H40N2O2S/c1-15(21-13-17-3-5-19(21)11-17)25-23(27)7-9-29-10-8-24(28)26-16(2)22-14-18-4-6-20(22)12-18/h15-22H,3-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCNKGZCDPCYQDTL-UHFFFAOYSA-N
MW420.66 g/mol
LogP4.38
Rot. Bonds10

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide (PubChem CID 3364270) has the molecular formula C24H40N2O2S and a molecular weight of 420.66 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide
PubChem CID3364270
Molecular FormulaC24H40N2O2S
Molecular Weight420.66 g/mol
Exact Mass420.28
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide
SMILESCC(NC(=O)CCSCCC(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2
InChIInChI=1S/C24H40N2O2S/c1-15(21-13-17-3-5-19(21)11-17)25-23(27)7-9-29-10-8-24(28)26-16(2)22-14-18-4-6-20(22)12-18/h15-22H,3-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCNKGZCDPCYQDTL-UHFFFAOYSA-N
XLogP4.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.66
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide (CID 3364270) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide is CC(NC(=O)CCSCCC(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide?
The InChIKey is CNKGZCDPCYQDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2S/c1-15(21-13-17-3-5-19(21)11-17)25-23(27)7-9-29-10-8-24(28)26-16(2)22-14-18-4-6-20(22)12-18/h15-22H,3-14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide has a molecular weight of 420.66 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]sulfanylpropanamide is sourced from PubChem (CID 3364270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).