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

C22H24N2OS3 — CID 31309321

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1ccc(CSCCNC(=O)c2ccccc2SCc2csc(C)n2)cc1
InChIInChI=1S/C22H24N2OS3/c1-16-7-9-18(10-8-16)13-26-12-11-23-22(25)20-5-3-4-6-21(20)28-15-19-14-27-17(2)24-19/h3-10,14H,11-13,15H2,1-2H3,(H,23,25)
InChIKeyRQOJZEUZBMMPFT-UHFFFAOYSA-N
MW428.65 g/mol
LogP5.72
Rot. Bonds9

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

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 31309321) has the molecular formula C22H24N2OS3 and a molecular weight of 428.65 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID31309321
Molecular FormulaC22H24N2OS3
Molecular Weight428.65 g/mol
Exact Mass428.11
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1ccc(CSCCNC(=O)c2ccccc2SCc2csc(C)n2)cc1
InChIInChI=1S/C22H24N2OS3/c1-16-7-9-18(10-8-16)13-26-12-11-23-22(25)20-5-3-4-6-21(20)28-15-19-14-27-17(2)24-19/h3-10,14H,11-13,15H2,1-2H3,(H,23,25)
InChIKeyRQOJZEUZBMMPFT-UHFFFAOYSA-N
XLogP5.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241424
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid
CID 119234181
N-[2-(methylamino)propyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 120826597
methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate
CID 55964799
N-(2-amino-2-ethylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119639859
N-(1-hydroxypropan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 78857346
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
CID 51326786
N-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 42030584
N-(2-benzylsulfanylethyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 56789231
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55504128
N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55506970

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 31309321) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1ccc(CSCCNC(=O)c2ccccc2SCc2csc(C)n2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is RQOJZEUZBMMPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS3/c1-16-7-9-18(10-8-16)13-26-12-11-23-22(25)20-5-3-4-6-21(20)28-15-19-14-27-17(2)24-19/h3-10,14H,11-13,15H2,1-2H3,(H,23,25).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 428.65 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 31309321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).