5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

C21H24N4O2S — CID 44578108

IUPAC5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3Cc3c[nH]c4ncccc34)nc2C1
InChIInChI=1S/C21H24N4O2S/c1-21(2)9-16-18(17(26)10-21)28-20(24-16)25-6-7-27-12-14(25)8-13-11-23-19-15(13)4-3-5-22-19/h3-5,11,14H,6-10,12H2,1-2H3,(H,22,23)
InChIKeyOJXSZLNOLWCHSV-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.62
Rot. Bonds3

About 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 44578108) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID44578108
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3Cc3c[nH]c4ncccc34)nc2C1
InChIInChI=1S/C21H24N4O2S/c1-21(2)9-16-18(17(26)10-21)28-20(24-16)25-6-7-27-12-14(25)8-13-11-23-19-15(13)4-3-5-22-19/h3-5,11,14H,6-10,12H2,1-2H3,(H,22,23)
InChIKeyOJXSZLNOLWCHSV-UHFFFAOYSA-N
XLogP3.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one with MolForge

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Related Compounds

(S)-2-(3-((1H-indol-3-yl)methyl)morpholino)-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 11998803
(S)-2-(3-((1H-indol-3-yl)methyl)morpholino)-7,7-dimethyl-5,6,7,8-tetrahydrothiazolo[5,4-c]azepin-4-one
CID 11999032
(R)-2-(3-((1H-indol-3-yl)methyl)morpholino)-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 11998563
2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 11999394
1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone
CID 25067235
2-[3-[(6-fluoro-1H-indol-3-yl)methyl]morpholin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67187637
6,6-dimethyl-2-[(3S)-3-[[5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 68597229
(2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 90226196
5,5-Dimethyl-2-[3-(5-methyl-1h-indol-3-ylmethyl)morpholin-4-yl]-5,6-dihydro-1,3-benzothiazol-7(4h)-one
CID 11998688
5,5-Dimethyl-2-[3-(1h-indol-3-ylmethyl)morpholin-4-yl]-5,6-dihydro-1,3-benzothiazol-7(4h)-one
CID 11998691
5,5-Dimethyl-2-{3-[(1-methyl-1h-indol-3-yl)methyl]morpholin-4-yl}-5,6-dihydro-1,3-benzothiazol-7(4h)-one
CID 11998804
2-{(3s)-3-[(1-Acetyl-1h-indol-3-yl)methyl]morpholin-4-yl}-5,5-dimethyl-5,6-dihydro-1,3-benzothiazol-7(4h)-one
CID 11998805

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (CID 44578108) is 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3Cc3c[nH]c4ncccc34)nc2C1.
What is the InChIKey of 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is OJXSZLNOLWCHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-21(2)9-16-18(17(26)10-21)28-20(24-16)25-6-7-27-12-14(25)8-13-11-23-19-15(13)4-3-5-22-19/h3-5,11,14H,6-10,12H2,1-2H3,(H,22,23).
What are the key properties of 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 396.52 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 44578108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).