N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide

C21H18N2O3S — CID 46394881

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2csc(C3CC3)n2)cc1
InChIInChI=1S/C21H18N2O3S/c24-20(22-10-13-1-8-18-19(9-13)26-12-25-18)15-4-2-14(3-5-15)17-11-27-21(23-17)16-6-7-16/h1-5,8-9,11,16H,6-7,10,12H2,(H,22,24)
InChIKeyPEFUJKYUFSNYBS-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.35
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide (PubChem CID 46394881) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide
PubChem CID46394881
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2csc(C3CC3)n2)cc1
InChIInChI=1S/C21H18N2O3S/c24-20(22-10-13-1-8-18-19(9-13)26-12-25-18)15-4-2-14(3-5-15)17-11-27-21(23-17)16-6-7-16/h1-5,8-9,11,16H,6-7,10,12H2,(H,22,24)
InChIKeyPEFUJKYUFSNYBS-UHFFFAOYSA-N
XLogP4.35
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-[[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53112573
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide
CID 6502069
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 7804899
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide (CID 46394881) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2csc(C3CC3)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide?
The InChIKey is PEFUJKYUFSNYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-20(22-10-13-1-8-18-19(9-13)26-12-25-18)15-4-2-14(3-5-15)17-11-27-21(23-17)16-6-7-16/h1-5,8-9,11,16H,6-7,10,12H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide has a molecular weight of 378.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 46394881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).