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

C22H24N2OS2 — CID 51326786

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NC(C)CCc2ccccc2)cs1
InChIInChI=1S/C22H24N2OS2/c1-16(12-13-18-8-4-3-5-9-18)23-22(25)20-10-6-7-11-21(20)27-15-19-14-26-17(2)24-19/h3-11,14,16H,12-13,15H2,1-2H3,(H,23,25)
InChIKeyKNTDMWBSDMFLBK-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.49
Rot. Bonds8

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

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 51326786) has the molecular formula C22H24N2OS2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
PubChem CID51326786
Molecular FormulaC22H24N2OS2
Molecular Weight396.58 g/mol
Exact Mass396.13
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NC(C)CCc2ccccc2)cs1
InChIInChI=1S/C22H24N2OS2/c1-16(12-13-18-8-4-3-5-9-18)23-22(25)20-10-6-7-11-21(20)27-15-19-14-26-17(2)24-19/h3-11,14,16H,12-13,15H2,1-2H3,(H,23,25)
InChIKeyKNTDMWBSDMFLBK-UHFFFAOYSA-N
XLogP5.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide (CID 51326786) is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide is Cc1nc(CSc2ccccc2C(=O)NC(C)CCc2ccccc2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide?
The InChIKey is KNTDMWBSDMFLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS2/c1-16(12-13-18-8-4-3-5-9-18)23-22(25)20-10-6-7-11-21(20)27-15-19-14-26-17(2)24-19/h3-11,14,16H,12-13,15H2,1-2H3,(H,23,25).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide?
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 396.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 51326786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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