benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate

C17H22N2O4S — CID 171936817

IUPACbenzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate
SMILESNC(=O)C1(NC(=O)OCc2ccccc2)CC2CCCC(C1)S2=O
InChIInChI=1S/C17H22N2O4S/c18-15(20)17(9-13-7-4-8-14(10-17)24(13)22)19-16(21)23-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H2,18,20)(H,19,21)
InChIKeyVLHOAJWGLNRUBV-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.60
Rot. Bonds4

About benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate

benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate (PubChem CID 171936817) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate
PubChem CID171936817
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namebenzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate
SMILESNC(=O)C1(NC(=O)OCc2ccccc2)CC2CCCC(C1)S2=O
InChIInChI=1S/C17H22N2O4S/c18-15(20)17(9-13-7-4-8-14(10-17)24(13)22)19-16(21)23-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H2,18,20)(H,19,21)
InChIKeyVLHOAJWGLNRUBV-UHFFFAOYSA-N
XLogP1.60
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171951058
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(3-oxo-2-azabicyclo[2.2.1]heptan-4-yl)carbamate
CID 171107393
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate?
The IUPAC name of benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate (CID 171936817) is benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate?
The canonical SMILES for benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate is NC(=O)C1(NC(=O)OCc2ccccc2)CC2CCCC(C1)S2=O.
What is the InChIKey of benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate?
The InChIKey is VLHOAJWGLNRUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c18-15(20)17(9-13-7-4-8-14(10-17)24(13)22)19-16(21)23-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H2,18,20)(H,19,21).
What are the key properties of benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate?
benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate has a molecular weight of 350.44 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate is sourced from PubChem (CID 171936817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).