2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide

C20H18ClN3O2S — CID 58104553

IUPAC2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCSc1ccc(Oc2ccc(CNC(=O)c3cccnc3N)cc2)cc1Cl
InChIInChI=1S/C20H18ClN3O2S/c1-27-18-9-8-15(11-17(18)21)26-14-6-4-13(5-7-14)12-24-20(25)16-3-2-10-23-19(16)22/h2-11H,12H2,1H3,(H2,22,23)(H,24,25)
InChIKeyNBHUAPHZVNKSQJ-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.76
Rot. Bonds6

About 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide

2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 58104553) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide
PubChem CID58104553
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCSc1ccc(Oc2ccc(CNC(=O)c3cccnc3N)cc2)cc1Cl
InChIInChI=1S/C20H18ClN3O2S/c1-27-18-9-8-15(11-17(18)21)26-14-6-4-13(5-7-14)12-24-20(25)16-3-2-10-23-19(16)22/h2-11H,12H2,1H3,(H2,22,23)(H,24,25)
InChIKeyNBHUAPHZVNKSQJ-UHFFFAOYSA-N
XLogP4.76
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[4-(2-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 66843653
2-amino-N-[[4-(3-propan-2-ylphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 58104254
2-amino-N-[[4-[3-(3-methylbutan-2-yl)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66843271
2-amino-N-[[4-(3-propoxyphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 66843847
2-amino-N-[(4-ethoxyphenyl)methyl]pyridine-3-carboxamide
CID 53334708
2-amino-N-[[4-(4-cyanophenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 58104232
2-amino-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66844013
2-chloro-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 26999108
2-amino-N-[[4-(aminomethyl)phenyl]methyl]pyridine-3-carboxamide
CID 174625318
2-amino-N-[[4-[(2-methoxyphenyl)methoxy]phenyl]methyl]pyridine-3-carboxamide
CID 58104243
2-amino-6-methyl-N-[[4-[3-(3-methylbutan-2-yl)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66843132
2-amino-N-[[4-(3-butoxyphenoxy)phenyl]methyl]-6-methylpyridine-3-carboxamide
CID 66844381

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide (CID 58104553) is 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide is CSc1ccc(Oc2ccc(CNC(=O)c3cccnc3N)cc2)cc1Cl.
What is the InChIKey of 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is NBHUAPHZVNKSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-27-18-9-8-15(11-17(18)21)26-14-6-4-13(5-7-14)12-24-20(25)16-3-2-10-23-19(16)22/h2-11H,12H2,1H3,(H2,22,23)(H,24,25).
What are the key properties of 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide?
2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(3-chloro-4-methylsulfanylphenoxy)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58104553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).