7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide

C24H35N3O2S — CID 144522554

IUPAC7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C1(NSc2ccccc2)CCC1
InChIInChI=1S/C24H35N3O2S/c1-3-17-12-16-13-18(15-23(2,14-16)21(25)28)20(17)26-22(29)24(10-7-11-24)27-30-19-8-5-4-6-9-19/h4-6,8-9,16-18,20,27H,3,7,10-15H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyUMPTXJNRSSNAAM-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.03
Rot. Bonds7

About 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide

7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144522554) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID144522554
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC Name7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C1(NSc2ccccc2)CCC1
InChIInChI=1S/C24H35N3O2S/c1-3-17-12-16-13-18(15-23(2,14-16)21(25)28)20(17)26-22(29)24(10-7-11-24)27-30-19-8-5-4-6-9-19/h4-6,8-9,16-18,20,27H,3,7,10-15H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyUMPTXJNRSSNAAM-UHFFFAOYSA-N
XLogP4.03
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide (CID 144522554) is 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide is CCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C1(NSc2ccccc2)CCC1.
What is the InChIKey of 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is UMPTXJNRSSNAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-3-17-12-16-13-18(15-23(2,14-16)21(25)28)20(17)26-22(29)24(10-7-11-24)27-30-19-8-5-4-6-9-19/h4-6,8-9,16-18,20,27H,3,7,10-15H2,1-2H3,(H2,25,28)(H,26,29).
What are the key properties of 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 429.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-methyl-6-[[1-(phenylsulfanylamino)cyclobutanecarbonyl]amino]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144522554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).