1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one

C26H28N6O2S — CID 58893300

IUPAC1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one
SMILESO=C(CCN1CCOCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28N6O2S/c33-25(6-8-31-11-13-34-14-12-31)32-9-4-18(5-10-32)23-16-20-21(3-7-27-26(20)30-23)29-19-1-2-22-24(15-19)35-17-28-22/h1-4,7,15-17H,5-6,8-14H2,(H2,27,29,30)
InChIKeyYHRYNXFXWHWTKL-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.25
Rot. Bonds6

About 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one

1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one (PubChem CID 58893300) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one
PubChem CID58893300
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one
SMILESO=C(CCN1CCOCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28N6O2S/c33-25(6-8-31-11-13-34-14-12-31)32-9-4-18(5-10-32)23-16-20-21(3-7-27-26(20)30-23)29-19-1-2-22-24(15-19)35-17-28-22/h1-4,7,15-17H,5-6,8-14H2,(H2,27,29,30)
InChIKeyYHRYNXFXWHWTKL-UHFFFAOYSA-N
XLogP4.25
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one with MolForge

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Related Compounds

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 16734109
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 11504065
1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one
CID 16734442
4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 143483095
4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58893516
4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143482991
N-[2-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine
CID 143483439
N-[2-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-benzothiazol-6-amine
CID 143181433
4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58709924
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-[di(propan-2-yl)amino]propan-1-one
CID 58710071
[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 58709807
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
CID 58709860

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one (CID 58893300) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one is O=C(CCN1CCOCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one?
The InChIKey is YHRYNXFXWHWTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c33-25(6-8-31-11-13-34-14-12-31)32-9-4-18(5-10-32)23-16-20-21(3-7-27-26(20)30-23)29-19-1-2-22-24(15-19)35-17-28-22/h1-4,7,15-17H,5-6,8-14H2,(H2,27,29,30).
What are the key properties of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one?
1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one has a molecular weight of 488.62 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 58893300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).