N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide

C21H21N3O3S — CID 143409440

IUPACN-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(CSc3ncccc3N)c2)c1
InChIInChI=1S/C21H21N3O3S/c1-26-17-10-15(11-18(12-17)27-2)20(25)24-16-6-3-5-14(9-16)13-28-21-19(22)7-4-8-23-21/h3-12H,13,22H2,1-2H3,(H,24,25)
InChIKeyLCXCGDYCAOLKQJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.23
Rot. Bonds7

About N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide

N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide (PubChem CID 143409440) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide
PubChem CID143409440
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(CSc3ncccc3N)c2)c1
InChIInChI=1S/C21H21N3O3S/c1-26-17-10-15(11-18(12-17)27-2)20(25)24-16-6-3-5-14(9-16)13-28-21-19(22)7-4-8-23-21/h3-12H,13,22H2,1-2H3,(H,24,25)
InChIKeyLCXCGDYCAOLKQJ-UHFFFAOYSA-N
XLogP4.23
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4-amino-3-pyridinyl)sulfanylmethyl]phenyl]-3,4,5-trimethoxybenzamide
CID 143409558
methyl 2-[3-[(3,5-dimethoxybenzoyl)amino]phenoxy]acetate
CID 973408
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
3,5-dimethoxy-N-(3-propan-2-ylphenyl)benzamide
CID 24636290
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
N-(3-ethylphenyl)-3-methoxybenzamide
CID 896052
N-(3-amino-4-methylphenyl)-3,5-dimethoxybenzamide
CID 24709261
N-(3-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093989
N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide
CID 108922675
3,5-dimethoxy-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]benzamide
CID 38737983
N-[3-[(3-amino-4-pyridinyl)oxymethyl]phenyl]-3,4,5-trimethoxybenzamide
CID 143408851
N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide
CID 143409221

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide (CID 143409440) is N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2cccc(CSc3ncccc3N)c2)c1.
What is the InChIKey of N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide?
The InChIKey is LCXCGDYCAOLKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-26-17-10-15(11-18(12-17)27-2)20(25)24-16-6-3-5-14(9-16)13-28-21-19(22)7-4-8-23-21/h3-12H,13,22H2,1-2H3,(H,24,25).
What are the key properties of N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide?
N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide has a molecular weight of 395.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-amino-2-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 143409440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).