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

C22H23N3O3S2 — CID 55960096

IUPACN-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)c2ccc(CSc3nc(C)cs3)cc2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-15-13-29-22(25-15)30-14-16-3-5-17(6-4-16)20(26)23-11-12-24-21(27)18-7-9-19(28-2)10-8-18/h3-10,13H,11-12,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyNNTJEYIKUQLYOX-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.91
Rot. Bonds9

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

N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 55960096) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
PubChem CID55960096
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC NameN-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)c2ccc(CSc3nc(C)cs3)cc2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-15-13-29-22(25-15)30-14-16-3-5-17(6-4-16)20(26)23-11-12-24-21(27)18-7-9-19(28-2)10-8-18/h3-10,13H,11-12,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyNNTJEYIKUQLYOX-UHFFFAOYSA-N
XLogP3.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55437968
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 27538951
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-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55595525
N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900302
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 30952784
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 56578350
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[4-(diethylcarbamoyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 26899424
N,4-dimethyl-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]amino]benzamide
CID 46439270
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55457413
N-(4-methoxyphenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 1269728

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (CID 55960096) is N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is COc1ccc(C(=O)NCCNC(=O)c2ccc(CSc3nc(C)cs3)cc2)cc1.
What is the InChIKey of N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is NNTJEYIKUQLYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-15-13-29-22(25-15)30-14-16-3-5-17(6-4-16)20(26)23-11-12-24-21(27)18-7-9-19(28-2)10-8-18/h3-10,13H,11-12,14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 441.58 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55960096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).