N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H18N2O3S — CID 18827903

IUPACN-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1COc2ccccc2O1
InChIInChI=1S/C23H18N2O3S/c26-22(21-14-27-19-10-3-4-11-20(19)28-21)25-23-24-13-17(29-23)12-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,13,21H,12,14H2,(H,24,25,26)
InChIKeyIUKBWAUTRAVCMX-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.67
Rot. Bonds4

About N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 18827903) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID18827903
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC NameN-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1COc2ccccc2O1
InChIInChI=1S/C23H18N2O3S/c26-22(21-14-27-19-10-3-4-11-20(19)28-21)25-23-24-13-17(29-23)12-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,13,21H,12,14H2,(H,24,25,26)
InChIKeyIUKBWAUTRAVCMX-UHFFFAOYSA-N
XLogP4.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2941250
(3R)-N'-(2-naphthalen-1-ylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2426915
N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
(3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7815342
N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42651549
2-(2-ethoxyphenoxy)-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 18836401
2-(4-chlorophenoxy)-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 1371006
(3R)-N-(2-benzylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2408250
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114309728
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830

Frequently Asked Questions

What is the IUPAC name of N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 18827903) is N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1COc2ccccc2O1.
What is the InChIKey of N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IUKBWAUTRAVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c26-22(21-14-27-19-10-3-4-11-20(19)28-21)25-23-24-13-17(29-23)12-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,13,21H,12,14H2,(H,24,25,26).
What are the key properties of N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 18827903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).