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

C18H13BrN2O3S — CID 55334288

IUPACN-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nc(-c2cccc(Br)c2)cs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13BrN2O3S/c19-13-3-1-2-11(8-13)14-10-25-18(20-14)21-17(22)12-4-5-15-16(9-12)24-7-6-23-15/h1-5,8-10H,6-7H2,(H,20,21,22)
InChIKeyRPZTUVQJCCWBCN-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.60
Rot. Bonds3

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

N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 55334288) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID55334288
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC NameN-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nc(-c2cccc(Br)c2)cs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13BrN2O3S/c19-13-3-1-2-11(8-13)14-10-25-18(20-14)21-17(22)12-4-5-15-16(9-12)24-7-6-23-15/h1-5,8-10H,6-7H2,(H,20,21,22)
InChIKeyRPZTUVQJCCWBCN-UHFFFAOYSA-N
XLogP4.60
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4577932
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3,4-dichlorobenzamide
CID 19195083
3-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 5162316
5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 4853623
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 19195103
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(carbamoylamino)benzamide
CID 78775294
5-bromo-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 19196356
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
CID 60565091
4-(diethylamino)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 4245052
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1179161
2-bromo-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]benzamide
CID 19194977
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42764774

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 55334288) is N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1nc(-c2cccc(Br)c2)cs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is RPZTUVQJCCWBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c19-13-3-1-2-11(8-13)14-10-25-18(20-14)21-17(22)12-4-5-15-16(9-12)24-7-6-23-15/h1-5,8-10H,6-7H2,(H,20,21,22).
What are the key properties of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 417.28 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 55334288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).