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N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C20H28N2OS2 — CID 55506970

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

IUPACN-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NC(C)CCCC(C)C)cs1
InChIInChI=1S/C20H28N2OS2/c1-14(2)8-7-9-15(3)21-20(23)18-10-5-6-11-19(18)25-13-17-12-24-16(4)22-17/h5-6,10-12,14-15H,7-9,13H2,1-4H3,(H,21,23)
InChIKeyKJNSNQTUVGQWRC-UHFFFAOYSA-N
MW376.59 g/mol
LogP5.69
Rot. Bonds9

About N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 55506970) has the molecular formula C20H28N2OS2 and a molecular weight of 376.59 g/mol. Its IUPAC name is N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID55506970
Molecular FormulaC20H28N2OS2
Molecular Weight376.59 g/mol
Exact Mass376.16
IUPAC NameN-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NC(C)CCCC(C)C)cs1
InChIInChI=1S/C20H28N2OS2/c1-14(2)8-7-9-15(3)21-20(23)18-10-5-6-11-19(18)25-13-17-12-24-16(4)22-17/h5-6,10-12,14-15H,7-9,13H2,1-4H3,(H,21,23)
InChIKeyKJNSNQTUVGQWRC-UHFFFAOYSA-N
XLogP5.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 55506970) is N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccccc2C(=O)NC(C)CCCC(C)C)cs1.
What is the InChIKey of N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is KJNSNQTUVGQWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS2/c1-14(2)8-7-9-15(3)21-20(23)18-10-5-6-11-19(18)25-13-17-12-24-16(4)22-17/h5-6,10-12,14-15H,7-9,13H2,1-4H3,(H,21,23).
What are the key properties of N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 376.59 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55506970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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