9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide

C20H28N2OS — CID 120989527

IUPAC9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCC1(Sc3ccccc3)CC1)C2
InChIInChI=1S/C20H28N2OS/c21-18-14-5-4-6-15(18)12-16(11-14)19(23)22-13-20(9-10-20)24-17-7-2-1-3-8-17/h1-3,7-8,14-16,18H,4-6,9-13,21H2,(H,22,23)
InChIKeyJOVRTSCOXOCGTK-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.58
Rot. Bonds5

About 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120989527) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120989527
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCC1(Sc3ccccc3)CC1)C2
InChIInChI=1S/C20H28N2OS/c21-18-14-5-4-6-15(18)12-16(11-14)19(23)22-13-20(9-10-20)24-17-7-2-1-3-8-17/h1-3,7-8,14-16,18H,4-6,9-13,21H2,(H,22,23)
InChIKeyJOVRTSCOXOCGTK-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120989527) is 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide is NC1C2CCCC1CC(C(=O)NCC1(Sc3ccccc3)CC1)C2.
What is the InChIKey of 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is JOVRTSCOXOCGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c21-18-14-5-4-6-15(18)12-16(11-14)19(23)22-13-20(9-10-20)24-17-7-2-1-3-8-17/h1-3,7-8,14-16,18H,4-6,9-13,21H2,(H,22,23).
What are the key properties of 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 344.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120989527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).