N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide

C20H18ClFN2OS2 — CID 46909311

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2OS2/c21-18-10-9-16(27-18)13-24-19(25)17-4-1-11-23-20(17)26-12-2-3-14-5-7-15(22)8-6-14/h1,4-11H,2-3,12-13H2,(H,24,25)
InChIKeyBZCVSOOVCHANQN-UHFFFAOYSA-N
MW420.96 g/mol
LogP5.59
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide (PubChem CID 46909311) has the molecular formula C20H18ClFN2OS2 and a molecular weight of 420.96 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide
PubChem CID46909311
Molecular FormulaC20H18ClFN2OS2
Molecular Weight420.96 g/mol
Exact Mass420.05
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2OS2/c21-18-10-9-16(27-18)13-24-19(25)17-4-1-11-23-20(17)26-12-2-3-14-5-7-15(22)8-6-14/h1,4-11H,2-3,12-13H2,(H,24,25)
InChIKeyBZCVSOOVCHANQN-UHFFFAOYSA-N
XLogP5.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 67521454
2-[3-(4-fluorophenyl)propylsulfanyl]-N-(naphthalen-2-ylmethyl)pyridine-3-carboxamide
CID 67521339
2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 59487303
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]pyridine-2-carboxamide
CID 107519034
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 16719157
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55760131
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxybenzamide
CID 114344423
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756242
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55972508
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68728428
2-chloro-N-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide
CID 26635822
N-[(5-chlorothiophen-2-yl)methyl]-2-pyridin-2-ylsulfanylacetamide
CID 47287457

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide (CID 46909311) is N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide is O=C(NCc1ccc(Cl)s1)c1cccnc1SCCCc1ccc(F)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide?
The InChIKey is BZCVSOOVCHANQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2OS2/c21-18-10-9-16(27-18)13-24-19(25)17-4-1-11-23-20(17)26-12-2-3-14-5-7-15(22)8-6-14/h1,4-11H,2-3,12-13H2,(H,24,25).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide has a molecular weight of 420.96 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 46909311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).