N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C21H17N3OS3 — CID 24630862

IUPACN-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCc1nc(-c2ccc(NC(=O)c3ccc(SCc4cscn4)cc3)cc2)cs1
InChIInChI=1S/C21H17N3OS3/c1-14-23-20(12-27-14)15-2-6-17(7-3-15)24-21(25)16-4-8-19(9-5-16)28-11-18-10-26-13-22-18/h2-10,12-13H,11H2,1H3,(H,24,25)
InChIKeyCQYIPAVLGQHWOT-UHFFFAOYSA-N
MW423.59 g/mol
LogP6.12
Rot. Bonds6

About N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 24630862) has the molecular formula C21H17N3OS3 and a molecular weight of 423.59 g/mol. Its IUPAC name is N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID24630862
Molecular FormulaC21H17N3OS3
Molecular Weight423.59 g/mol
Exact Mass423.05
IUPAC NameN-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCc1nc(-c2ccc(NC(=O)c3ccc(SCc4cscn4)cc3)cc2)cs1
InChIInChI=1S/C21H17N3OS3/c1-14-23-20(12-27-14)15-2-6-17(7-3-15)24-21(25)16-4-8-19(9-5-16)28-11-18-10-26-13-22-18/h2-10,12-13H,11H2,1H3,(H,24,25)
InChIKeyCQYIPAVLGQHWOT-UHFFFAOYSA-N
XLogP6.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55577038
N-(4-cyanophenyl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630561
4-acetamido-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167057
4-iodo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167049
N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630642
4-(dimethylamino)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727305
N-(5-methyl-1,3-thiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630692
N-(4-fluoro-2-methylphenyl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630722
tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55414687
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
N-(3-chloro-4-methoxyphenyl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630620
N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46467205

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 24630862) is N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is Cc1nc(-c2ccc(NC(=O)c3ccc(SCc4cscn4)cc3)cc2)cs1.
What is the InChIKey of N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is CQYIPAVLGQHWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS3/c1-14-23-20(12-27-14)15-2-6-17(7-3-15)24-21(25)16-4-8-19(9-5-16)28-11-18-10-26-13-22-18/h2-10,12-13H,11H2,1H3,(H,24,25).
What are the key properties of N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 423.59 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 24630862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).