tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H28N4O4S — CID 162749434

IUPACtert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncc(N4CCS(=O)(=O)CC4)cc23)CC1
InChIInChI=1S/C21H28N4O4S/c1-21(2,3)29-20(26)25-6-4-15(5-7-25)18-14-23-19-17(18)12-16(13-22-19)24-8-10-30(27,28)11-9-24/h4,12-14H,5-11H2,1-3H3,(H,22,23)
InChIKeyZTFRKWNIQAJOCG-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162749434) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162749434
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nametert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncc(N4CCS(=O)(=O)CC4)cc23)CC1
InChIInChI=1S/C21H28N4O4S/c1-21(2,3)29-20(26)25-6-4-15(5-7-25)18-14-23-19-17(18)12-16(13-22-19)24-8-10-30(27,28)11-9-24/h4,12-14H,5-11H2,1-3H3,(H,22,23)
InChIKeyZTFRKWNIQAJOCG-UHFFFAOYSA-N
XLogP2.82
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[5-(4,4-dimethyl-1,4-azasilinan-1-yl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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CID 141415793
tert-butyl 4-(5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162749434) is tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncc(N4CCS(=O)(=O)CC4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZTFRKWNIQAJOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-21(2,3)29-20(26)25-6-4-15(5-7-25)18-14-23-19-17(18)12-16(13-22-19)24-8-10-30(27,28)11-9-24/h4,12-14H,5-11H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162749434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).