N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H17ClN2O3S — CID 43836880

IUPACN-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1nc(NC(=O)c2ccc3c(c2)OCCO3)sc1Cc1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O3S/c1-12-18(10-13-3-2-4-15(21)9-13)27-20(22-12)23-19(24)14-5-6-16-17(11-14)26-8-7-25-16/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,24)
InChIKeyCLFRYJBOHXRHMM-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.72
Rot. Bonds4

About N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 43836880) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID43836880
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1nc(NC(=O)c2ccc3c(c2)OCCO3)sc1Cc1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O3S/c1-12-18(10-13-3-2-4-15(21)9-13)27-20(22-12)23-19(24)14-5-6-16-17(11-14)26-8-7-25-16/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,24)
InChIKeyCLFRYJBOHXRHMM-UHFFFAOYSA-N
XLogP4.72
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836881
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-chloro-3-(methylsulfamoyl)benzamide
CID 30695159
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 43836394
5-chloro-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43836952
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119736981
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30732849
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
4-chloro-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836533
4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 120926095
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 43836898
(2S,5R)-5-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120788675

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 43836880) is N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1nc(NC(=O)c2ccc3c(c2)OCCO3)sc1Cc1cccc(Cl)c1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CLFRYJBOHXRHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-12-18(10-13-3-2-4-15(21)9-13)27-20(22-12)23-19(24)14-5-6-16-17(11-14)26-8-7-25-16/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,24).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 43836880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).