N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide

C21H15N3O3S — CID 24569753

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C21H15N3O3S/c25-20(14-3-6-16(7-4-14)24-9-1-2-10-24)23-21-22-17(12-28-21)15-5-8-18-19(11-15)27-13-26-18/h1-12H,13H2,(H,22,23,25)
InChIKeyKXKPUTSFBCAANM-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.58
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide (PubChem CID 24569753) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
PubChem CID24569753
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C21H15N3O3S/c25-20(14-3-6-16(7-4-14)24-9-1-2-10-24)23-21-22-17(12-28-21)15-5-8-18-19(11-15)27-13-26-18/h1-12H,13H2,(H,22,23,25)
InChIKeyKXKPUTSFBCAANM-UHFFFAOYSA-N
XLogP4.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 7266948
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 55699318
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 18127706
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 24569739
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 5080818
4-(2-amino-2-oxoethoxy)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 17433671
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-(tetrazol-1-yl)benzamide
CID 4802425
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrol-1-ylbenzamide
CID 17450848
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide
CID 127255198
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-bromothiophene-2-carboxamide
CID 5080929

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide (CID 24569753) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide is O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide?
The InChIKey is KXKPUTSFBCAANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c25-20(14-3-6-16(7-4-14)24-9-1-2-10-24)23-21-22-17(12-28-21)15-5-8-18-19(11-15)27-13-26-18/h1-12H,13H2,(H,22,23,25).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide has a molecular weight of 389.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 24569753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).