2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C21H25N5O3S — CID 89148879

IUPAC2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOCCOC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C(C)C)CC2
InChIInChI=1S/C21H25N5O3S/c1-12(2)26-18-15(17(25-26)14-6-5-13(3)22-11-14)7-8-16-19(18)30-20(23-16)24-21(27)29-10-9-28-4/h5-6,11-12H,7-10H2,1-4H3,(H,23,24,27)
InChIKeyFHVXFDSPTDUCTK-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.25
Rot. Bonds6

About 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 89148879) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
PubChem CID89148879
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOCCOC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C(C)C)CC2
InChIInChI=1S/C21H25N5O3S/c1-12(2)26-18-15(17(25-26)14-6-5-13(3)22-11-14)7-8-16-19(18)30-20(23-16)24-21(27)29-10-9-28-4/h5-6,11-12H,7-10H2,1-4H3,(H,23,24,27)
InChIKeyFHVXFDSPTDUCTK-UHFFFAOYSA-N
XLogP4.25
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 89148879) is 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COCCOC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C(C)C)CC2.
What is the InChIKey of 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The InChIKey is FHVXFDSPTDUCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-12(2)26-18-15(17(25-26)14-6-5-13(3)22-11-14)7-8-16-19(18)30-20(23-16)24-21(27)29-10-9-28-4/h5-6,11-12H,7-10H2,1-4H3,(H,23,24,27).
What are the key properties of 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 427.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 89148879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).