N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide

C16H23Cl2N3OS — CID 57229647

IUPACN-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide
SMILESCN1CCCCC1(C[C@@H](N)CS)NC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H23Cl2N3OS/c1-21-8-3-2-7-16(21,9-11(19)10-23)20-15(22)12-5-4-6-13(17)14(12)18/h4-6,11,23H,2-3,7-10,19H2,1H3,(H,20,22)/t11-,16?/m1/s1
InChIKeyDWKMXEDFGMEADN-ZVDHGWRTSA-N
MW376.35 g/mol
LogP3.18
Rot. Bonds5

About N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide

N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide (PubChem CID 57229647) has the molecular formula C16H23Cl2N3OS and a molecular weight of 376.35 g/mol. Its IUPAC name is N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide
PubChem CID57229647
Molecular FormulaC16H23Cl2N3OS
Molecular Weight376.35 g/mol
Exact Mass375.09
IUPAC NameN-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide
SMILESCN1CCCCC1(C[C@@H](N)CS)NC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H23Cl2N3OS/c1-21-8-3-2-7-16(21,9-11(19)10-23)20-15(22)12-5-4-6-13(17)14(12)18/h4-6,11,23H,2-3,7-10,19H2,1H3,(H,20,22)/t11-,16?/m1/s1
InChIKeyDWKMXEDFGMEADN-ZVDHGWRTSA-N
XLogP3.18
TPSA58.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide?
The IUPAC name of N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide (CID 57229647) is N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide.
What is the SMILES notation for N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide?
The canonical SMILES for N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide is CN1CCCCC1(C[C@@H](N)CS)NC(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide?
The InChIKey is DWKMXEDFGMEADN-ZVDHGWRTSA-N. The full InChI is InChI=1S/C16H23Cl2N3OS/c1-21-8-3-2-7-16(21,9-11(19)10-23)20-15(22)12-5-4-6-13(17)14(12)18/h4-6,11,23H,2-3,7-10,19H2,1H3,(H,20,22)/t11-,16?/m1/s1.
What are the key properties of N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide?
N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide has a molecular weight of 376.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide is sourced from PubChem (CID 57229647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).