N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C23H25N3O2S2 — CID 55890816

IUPACN-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2SCc2cscn2)cc1
InChIInChI=1S/C23H25N3O2S2/c1-4-23(2,3)26-21(27)16-9-11-17(12-10-16)25-22(28)19-7-5-6-8-20(19)30-14-18-13-29-15-24-18/h5-13,15H,4,14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyROKWVVHGFMRIEQ-UHFFFAOYSA-N
MW439.61 g/mol
LogP5.61
Rot. Bonds8

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

N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 55890816) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID55890816
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC NameN-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2SCc2cscn2)cc1
InChIInChI=1S/C23H25N3O2S2/c1-4-23(2,3)26-21(27)16-9-11-17(12-10-16)25-22(28)19-7-5-6-8-20(19)30-14-18-13-29-15-24-18/h5-13,15H,4,14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyROKWVVHGFMRIEQ-UHFFFAOYSA-N
XLogP5.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 32945841
N-pyridin-3-yl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 30887149
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 56556157
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 39505038
N-[4-(2,3-dihydroindol-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55731318
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36859277
N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 60533340
N-(5-fluoro-2-methylphenyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55528362
N'-[2-(2-ethylphenoxy)acetyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzohydrazide
CID 55536973
N-[2-(diethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46548406
N-[2-(dimethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 47021185
5-ethyl-4-methyl-N'-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]thiophene-2-carbohydrazide
CID 43048855

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 55890816) is N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is CCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2SCc2cscn2)cc1.
What is the InChIKey of N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is ROKWVVHGFMRIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-4-23(2,3)26-21(27)16-9-11-17(12-10-16)25-22(28)19-7-5-6-8-20(19)30-14-18-13-29-15-24-18/h5-13,15H,4,14H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 439.61 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55890816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).