N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide

C20H19N3OS — CID 70178570

IUPACN-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide
SMILESCSc1cccc(NC(=O)c2ccccc2)c1NCc1ccncc1
InChIInChI=1S/C20H19N3OS/c1-25-18-9-5-8-17(23-20(24)16-6-3-2-4-7-16)19(18)22-14-15-10-12-21-13-11-15/h2-13,22H,14H2,1H3,(H,23,24)
InChIKeyPTWRWJBDTICUOV-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.67
Rot. Bonds6

About N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide

N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide (PubChem CID 70178570) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide
PubChem CID70178570
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC NameN-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide
SMILESCSc1cccc(NC(=O)c2ccccc2)c1NCc1ccncc1
InChIInChI=1S/C20H19N3OS/c1-25-18-9-5-8-17(23-20(24)16-6-3-2-4-7-16)19(18)22-14-15-10-12-21-13-11-15/h2-13,22H,14H2,1H3,(H,23,24)
InChIKeyPTWRWJBDTICUOV-UHFFFAOYSA-N
XLogP4.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylsulfanylphenyl)pyridine-4-carboxamide
CID 1244343
3-N-(2-fluorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055208
3-N-(2-methylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055185
3-N-(2-propan-2-yloxyphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055227
N-[1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 10107876
4-iodo-N-(2-methylsulfanylphenyl)benzamide
CID 2238716
N-[3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylphenyl]benzamide
CID 110006557
3-N-(2-chlorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055210
N-[2-methyl-3-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]benzamide
CID 78895527
N-(2-hydroxy-5-phenylphenyl)-4-[(pyridin-4-ylamino)methyl]benzamide
CID 25159052
4-chloro-N-(2-methylsulfanylphenyl)benzamide
CID 2091832
2-methylsulfanyl-N-(2-pyridin-4-ylethyl)aniline
CID 107644727

Frequently Asked Questions

What is the IUPAC name of N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide?
The IUPAC name of N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide (CID 70178570) is N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide.
What is the SMILES notation for N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide?
The canonical SMILES for N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide is CSc1cccc(NC(=O)c2ccccc2)c1NCc1ccncc1.
What is the InChIKey of N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide?
The InChIKey is PTWRWJBDTICUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-25-18-9-5-8-17(23-20(24)16-6-3-2-4-7-16)19(18)22-14-15-10-12-21-13-11-15/h2-13,22H,14H2,1H3,(H,23,24).
What are the key properties of N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide?
N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide has a molecular weight of 349.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methylsulfanyl-2-(pyridin-4-ylmethylamino)phenyl]benzamide is sourced from PubChem (CID 70178570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).