N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide

C21H21N3O3S — CID 143409221

IUPACN-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccccc2CSc2ccncc2N)c1
InChIInChI=1S/C21H21N3O3S/c1-26-16-9-15(10-17(11-16)27-2)21(25)24-19-6-4-3-5-14(19)13-28-20-7-8-23-12-18(20)22/h3-12H,13,22H2,1-2H3,(H,24,25)
InChIKeyGRHRBUDYAYVYMH-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.23
Rot. Bonds7

About N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide

N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide (PubChem CID 143409221) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide
PubChem CID143409221
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccccc2CSc2ccncc2N)c1
InChIInChI=1S/C21H21N3O3S/c1-26-16-9-15(10-17(11-16)27-2)21(25)24-19-6-4-3-5-14(19)13-28-20-7-8-23-12-18(20)22/h3-12H,13,22H2,1-2H3,(H,24,25)
InChIKeyGRHRBUDYAYVYMH-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

methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 115460918
N-[2-(chloromethyl)phenyl]-3,5-dimethoxybenzamide
CID 114298485
3-amino-5-methoxy-N-(2-methylsulfanylphenyl)benzamide
CID 78985049
N-[2-(ethylaminomethyl)phenyl]-3,5-dimethoxybenzamide
CID 119438730
N-isoquinolin-5-yl-3,5-dimethoxybenzamide
CID 8763148
3-[(3-amino-4-pyridinyl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 43299506
2-[(3-amino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 43299591
N-(2-chlorophenyl)-3,5-dimethoxybenzamide
CID 835443
3-[(3-amino-4-pyridinyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63641118
N-[2-[(2S)-butan-2-yl]phenyl]-3,5-dimethoxybenzamide
CID 2670827
methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698624
1-[3-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43299686

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide (CID 143409221) is N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2ccccc2CSc2ccncc2N)c1.
What is the InChIKey of N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide?
The InChIKey is GRHRBUDYAYVYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-26-16-9-15(10-17(11-16)27-2)21(25)24-19-6-4-3-5-14(19)13-28-20-7-8-23-12-18(20)22/h3-12H,13,22H2,1-2H3,(H,24,25).
What are the key properties of N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide?
N-[2-[(3-amino-4-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-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 143409221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).