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

C21H22N2O2S2 — CID 43042445

IUPACN-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCOc1ccccc1C(C)NC(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-14(19-6-4-5-7-20(19)25-3)22-21(24)16-8-10-18(11-9-16)27-13-17-12-26-15(2)23-17/h4-12,14H,13H2,1-3H3,(H,22,24)
InChIKeyQNNCZYVZQLVQKU-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.24
Rot. Bonds7

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

N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 43042445) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID43042445
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCOc1ccccc1C(C)NC(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-14(19-6-4-5-7-20(19)25-3)22-21(24)16-8-10-18(11-9-16)27-13-17-12-26-15(2)23-17/h4-12,14H,13H2,1-3H3,(H,22,24)
InChIKeyQNNCZYVZQLVQKU-UHFFFAOYSA-N
XLogP5.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
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4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46603301
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
N-(1-amino-4-methylpentan-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119586766
N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 56536954
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
(1R)-1-(2-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 28781229
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
1-(2-methoxyphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777151
N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide
CID 33494848
N-(1,3-benzothiazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24625322
N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 86821843

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 43042445) is N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is COc1ccccc1C(C)NC(=O)c1ccc(SCc2csc(C)n2)cc1.
What is the InChIKey of N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is QNNCZYVZQLVQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-14(19-6-4-5-7-20(19)25-3)22-21(24)16-8-10-18(11-9-16)27-13-17-12-26-15(2)23-17/h4-12,14H,13H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 398.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 43042445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).