N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

C22H24N2O3S2 — CID 55595525

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc(CSc3nc(C)cs3)cc2)cc1OC
InChIInChI=1S/C22H24N2O3S2/c1-14-12-28-22(23-14)29-13-16-5-7-17(8-6-16)21(25)24-15(2)18-9-10-19(26-3)20(11-18)27-4/h5-12,15H,13H2,1-4H3,(H,24,25)
InChIKeyWTRFTSAYYWBZIT-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.25
Rot. Bonds8

About N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 55595525) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
PubChem CID55595525
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc(CSc3nc(C)cs3)cc2)cc1OC
InChIInChI=1S/C22H24N2O3S2/c1-14-12-28-22(23-14)29-13-16-5-7-17(8-6-16)21(25)24-15(2)18-9-10-19(26-3)20(11-18)27-4/h5-12,15H,13H2,1-4H3,(H,24,25)
InChIKeyWTRFTSAYYWBZIT-UHFFFAOYSA-N
XLogP5.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide with MolForge

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Related Compounds

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide
CID 28580089
N-[(2R)-1-methoxypropan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 93237660
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55960096
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
4-(aminomethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]benzamide
CID 119288200
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55639331
3,4-dimethoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108760036
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46448222

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (CID 55595525) is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is COc1ccc(C(C)NC(=O)c2ccc(CSc3nc(C)cs3)cc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is WTRFTSAYYWBZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-14-12-28-22(23-14)29-13-16-5-7-17(8-6-16)21(25)24-15(2)18-9-10-19(26-3)20(11-18)27-4/h5-12,15H,13H2,1-4H3,(H,24,25).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 428.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55595525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).