N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C33H24N6O5S2 — CID 129301564

IUPACN-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccn2)cs1)c1cccc(OCc2ccc(-c3csc(NC(=O)C4COc5ccccc5O4)n3)nc2)c1
InChIInChI=1S/C33H24N6O5S2/c40-30(38-32-36-25(18-45-32)23-8-3-4-13-34-23)21-6-5-7-22(14-21)42-16-20-11-12-24(35-15-20)26-19-46-33(37-26)39-31(41)29-17-43-27-9-1-2-10-28(27)44-29/h1-15,18-19,29H,16-17H2,(H,36,38,40)(H,37,39,41)
InChIKeyMTFDAMWRRQLMHB-UHFFFAOYSA-N
MW648.73 g/mol
LogP6.33
Rot. Bonds9

About N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 129301564) has the molecular formula C33H24N6O5S2 and a molecular weight of 648.73 g/mol. Its IUPAC name is N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID129301564
Molecular FormulaC33H24N6O5S2
Molecular Weight648.73 g/mol
Exact Mass648.12
IUPAC NameN-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccn2)cs1)c1cccc(OCc2ccc(-c3csc(NC(=O)C4COc5ccccc5O4)n3)nc2)c1
InChIInChI=1S/C33H24N6O5S2/c40-30(38-32-36-25(18-45-32)23-8-3-4-13-34-23)21-6-5-7-22(14-21)42-16-20-11-12-24(35-15-20)26-19-46-33(37-26)39-31(41)29-17-43-27-9-1-2-10-28(27)44-29/h1-15,18-19,29H,16-17H2,(H,36,38,40)(H,37,39,41)
InChIKeyMTFDAMWRRQLMHB-UHFFFAOYSA-N
XLogP6.33
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 129301564) is N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(OCc2ccc(-c3csc(NC(=O)C4COc5ccccc5O4)n3)nc2)c1.
What is the InChIKey of N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MTFDAMWRRQLMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O5S2/c40-30(38-32-36-25(18-45-32)23-8-3-4-13-34-23)21-6-5-7-22(14-21)42-16-20-11-12-24(35-15-20)26-19-46-33(37-26)39-31(41)29-17-43-27-9-1-2-10-28(27)44-29/h1-15,18-19,29H,16-17H2,(H,36,38,40)(H,37,39,41).
What are the key properties of N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 648.73 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]phenoxy]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 129301564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).