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

C21H25N5O2S — CID 58265560

IUPAC3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
SMILESCOCCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C(C)C)CC2
InChIInChI=1S/C21H25N5O2S/c1-12(2)26-19-15(18(25-26)14-6-5-13(3)22-11-14)7-8-16-20(19)29-21(23-16)24-17(27)9-10-28-4/h5-6,11-12H,7-10H2,1-4H3,(H,23,24,27)
InChIKeyQPEOFODFHATHOD-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.03
Rot. Bonds6

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

3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide (PubChem CID 58265560) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
PubChem CID58265560
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
SMILESCOCCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C(C)C)CC2
InChIInChI=1S/C21H25N5O2S/c1-12(2)26-19-15(18(25-26)14-6-5-13(3)22-11-14)7-8-16-20(19)29-21(23-16)24-17(27)9-10-28-4/h5-6,11-12H,7-10H2,1-4H3,(H,23,24,27)
InChIKeyQPEOFODFHATHOD-UHFFFAOYSA-N
XLogP4.03
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide?
The IUPAC name of 3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide (CID 58265560) is 3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide.
What is the SMILES notation for 3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide?
The canonical SMILES for 3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide is COCCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C(C)C)CC2.
What is the InChIKey of 3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide?
The InChIKey is QPEOFODFHATHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-12(2)26-19-15(18(25-26)14-6-5-13(3)22-11-14)7-8-16-20(19)29-21(23-16)24-17(27)9-10-28-4/h5-6,11-12H,7-10H2,1-4H3,(H,23,24,27).
What are the key properties of 3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide?
3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide has a molecular weight of 411.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide is sourced from PubChem (CID 58265560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).