2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol

C23H21ClN4O3S — CID 146339389

IUPAC2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol
SMILESOCCNCc1nc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nccc2s1
InChIInChI=1S/C23H21ClN4O3S/c24-21-15(14-4-5-17-18(12-14)31-11-10-30-17)2-1-3-16(21)27-23-22-19(6-7-26-23)32-20(28-22)13-25-8-9-29/h1-7,12,25,29H,8-11,13H2,(H,26,27)
InChIKeyLAUDTOPDHJTSJE-UHFFFAOYSA-N
MW468.97 g/mol
LogP4.61
Rot. Bonds7

About 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol

2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol (PubChem CID 146339389) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol
PubChem CID146339389
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC Name2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol
SMILESOCCNCc1nc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nccc2s1
InChIInChI=1S/C23H21ClN4O3S/c24-21-15(14-4-5-17-18(12-14)31-11-10-30-17)2-1-3-16(21)27-23-22-19(6-7-26-23)32-20(28-22)13-25-8-9-29/h1-7,12,25,29H,8-11,13H2,(H,26,27)
InChIKeyLAUDTOPDHJTSJE-UHFFFAOYSA-N
XLogP4.61
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol?
The IUPAC name of 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol (CID 146339389) is 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol is OCCNCc1nc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nccc2s1.
What is the InChIKey of 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol?
The InChIKey is LAUDTOPDHJTSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c24-21-15(14-4-5-17-18(12-14)31-11-10-30-17)2-1-3-16(21)27-23-22-19(6-7-26-23)32-20(28-22)13-25-8-9-29/h1-7,12,25,29H,8-11,13H2,(H,26,27).
What are the key properties of 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol?
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol has a molecular weight of 468.97 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol is sourced from PubChem (CID 146339389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).