N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide

C22H25ClN4O2S — CID 55816126

IUPACN-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide
SMILESC=CCSc1ccccc1NC(=O)CN1CCC(C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-2-13-30-19-6-4-3-5-18(19)25-21(28)15-27-11-9-16(10-12-27)22(29)26-20-8-7-17(23)14-24-20/h2-8,14,16H,1,9-13,15H2,(H,25,28)(H,24,26,29)
InChIKeySVSAJCXTILCZSO-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.30
Rot. Bonds8

About N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide

N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide (PubChem CID 55816126) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide
PubChem CID55816126
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC NameN-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide
SMILESC=CCSc1ccccc1NC(=O)CN1CCC(C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-2-13-30-19-6-4-3-5-18(19)25-21(28)15-27-11-9-16(10-12-27)22(29)26-20-8-7-17(23)14-24-20/h2-8,14,16H,1,9-13,15H2,(H,25,28)(H,24,26,29)
InChIKeySVSAJCXTILCZSO-UHFFFAOYSA-N
XLogP4.30
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclopropylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 60595733
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 42939544
2-(4-cyclopentylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 86928063
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 111543814
N-(5-chloro-2-pyridinyl)-1-[3-(2-fluoroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 56525471
N-(5-chloro-2-pyridinyl)-1-(3,3-diphenylpropanoyl)piperidine-4-carboxamide
CID 55813160
2-[4-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperazin-1-yl]-N-propylacetamide
CID 18088532
2-[4-(2-phenylethyl)piperazin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 18125341
4-N-(5-chloro-2-pyridinyl)-1-N-(2-fluorophenyl)piperidine-1,4-dicarboxamide
CID 47065712
N-(5-chloro-2-pyridinyl)-1-[3-oxo-3-(1-phenylethylamino)propyl]piperidine-4-carboxamide
CID 56525511
N-(5-chloro-2-pyridinyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110899282
N-(5-chloro-2-pyridinyl)-1-[2-(diethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 78903847

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide (CID 55816126) is N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide is C=CCSc1ccccc1NC(=O)CN1CCC(C(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide?
The InChIKey is SVSAJCXTILCZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-2-13-30-19-6-4-3-5-18(19)25-21(28)15-27-11-9-16(10-12-27)22(29)26-20-8-7-17(23)14-24-20/h2-8,14,16H,1,9-13,15H2,(H,25,28)(H,24,26,29).
What are the key properties of N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide?
N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 444.99 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55816126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).