N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

C21H21N3O2S — CID 177019515

IUPACN-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCOc1cc(-c2ccnc(CNC(=O)c3ccc(C)c(SC)c3)c2)ccn1
InChIInChI=1S/C21H21N3O2S/c1-14-4-5-17(11-19(14)27-3)21(25)24-13-18-10-15(6-8-22-18)16-7-9-23-20(12-16)26-2/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyUBXHUFIRXJRWSQ-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.11
Rot. Bonds6

About N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (PubChem CID 177019515) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
PubChem CID177019515
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCOc1cc(-c2ccnc(CNC(=O)c3ccc(C)c(SC)c3)c2)ccn1
InChIInChI=1S/C21H21N3O2S/c1-14-4-5-17(11-19(14)27-3)21(25)24-13-18-10-15(6-8-22-18)16-7-9-23-20(12-16)26-2/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyUBXHUFIRXJRWSQ-UHFFFAOYSA-N
XLogP4.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019387
N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019605
2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid
CID 177019495
(E)-3-[4-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]prop-2-enoic acid
CID 177019460
N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019493
N-[[4-[3-[6-(dimethylamino)-2-pyridinyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019434
N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019310
N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide
CID 177019469
4-methyl-3-methylsulfinyl-N-[(4-phenyl-2-pyridinyl)methyl]benzamide
CID 177019349
2-[[(3-hydroxy-4-methylbenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324060
N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide
CID 18155533
2-[(2-methoxypyridine-4-carbonyl)amino]acetic acid
CID 170946630

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The IUPAC name of N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (CID 177019515) is N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.
What is the SMILES notation for N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The canonical SMILES for N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is COc1cc(-c2ccnc(CNC(=O)c3ccc(C)c(SC)c3)c2)ccn1.
What is the InChIKey of N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The InChIKey is UBXHUFIRXJRWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-4-5-17(11-19(14)27-3)21(25)24-13-18-10-15(6-8-22-18)16-7-9-23-20(12-16)26-2/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide has a molecular weight of 379.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is sourced from PubChem (CID 177019515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).