(2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

C20H28ClN3OS — CID 14632748

IUPAC(2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)[C@H](N=C=S)c1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C20H27N3OS.ClH/c1-22(17-11-5-6-12-18(17)23-13-7-8-14-23)20(24)19(21-15-25)16-9-3-2-4-10-16;/h2-4,9-10,17-19H,5-8,11-14H2,1H3;1H/t17-,18-,19-;/m1./s1
InChIKeyFVRGMAJLJYOAOT-OYXQGUJPSA-N
MW393.98 g/mol
LogP4.12
Rot. Bonds5

About (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

(2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (PubChem CID 14632748) has the molecular formula C20H28ClN3OS and a molecular weight of 393.98 g/mol. Its IUPAC name is (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
PubChem CID14632748
Molecular FormulaC20H28ClN3OS
Molecular Weight393.98 g/mol
Exact Mass393.16
IUPAC Name(2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)[C@H](N=C=S)c1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C20H27N3OS.ClH/c1-22(17-11-5-6-12-18(17)23-13-7-8-14-23)20(24)19(21-15-25)16-9-3-2-4-10-16;/h2-4,9-10,17-19H,5-8,11-14H2,1H3;1H/t17-,18-,19-;/m1./s1
InChIKeyFVRGMAJLJYOAOT-OYXQGUJPSA-N
XLogP4.12
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.98
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The IUPAC name of (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (CID 14632748) is (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The canonical SMILES for (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is CN(C(=O)[C@H](N=C=S)c1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl.
What is the InChIKey of (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The InChIKey is FVRGMAJLJYOAOT-OYXQGUJPSA-N. The full InChI is InChI=1S/C20H27N3OS.ClH/c1-22(17-11-5-6-12-18(17)23-13-7-8-14-23)20(24)19(21-15-25)16-9-3-2-4-10-16;/h2-4,9-10,17-19H,5-8,11-14H2,1H3;1H/t17-,18-,19-;/m1./s1.
What are the key properties of (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
(2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride has a molecular weight of 393.98 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 14632748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).