N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide

C23H20N2O3S2 — CID 110503340

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
SMILESCCCc1c(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)sc2ccccc12
InChIInChI=1S/C23H20N2O3S2/c1-2-5-16-15-6-3-4-7-20(15)30-21(16)22(26)25-23-24-17(13-29-23)14-8-9-18-19(12-14)28-11-10-27-18/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,24,25,26)
InChIKeyVSFHBUNLWWKWFW-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.00
Rot. Bonds5

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide (PubChem CID 110503340) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
PubChem CID110503340
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
SMILESCCCc1c(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)sc2ccccc12
InChIInChI=1S/C23H20N2O3S2/c1-2-5-16-15-6-3-4-7-20(15)30-21(16)22(26)25-23-24-17(13-29-23)14-8-9-18-19(12-14)28-11-10-27-18/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,24,25,26)
InChIKeyVSFHBUNLWWKWFW-UHFFFAOYSA-N
XLogP6.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110503305
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16608858
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 5306643
4-(diethylamino)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 4245052
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylpentanamide
CID 75981896
N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4577932
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 18283277
8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide
CID 57484997
3-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 5162316
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17418799
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2332756

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide (CID 110503340) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide is CCCc1c(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)sc2ccccc12.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide?
The InChIKey is VSFHBUNLWWKWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-2-5-16-15-6-3-4-7-20(15)30-21(16)22(26)25-23-24-17(13-29-23)14-8-9-18-19(12-14)28-11-10-27-18/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,24,25,26).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110503340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).