4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

C31H37N5O3S2 — CID 59239657

IUPAC4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C31H37N5O3S2/c1-34-13-5-8-29(34)31-33-28(21-40-31)27-20-36(41(37,38)25-6-3-2-4-7-25)30-26(27)18-23(19-32-30)22-9-11-24(12-10-22)35-14-16-39-17-15-35/h2-4,6-7,18-22,24,29H,5,8-17H2,1H3
InChIKeyVDXIYOHXPLLVOI-UHFFFAOYSA-N
MW591.80 g/mol
LogP5.52
Rot. Bonds6

About 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 59239657) has the molecular formula C31H37N5O3S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
PubChem CID59239657
Molecular FormulaC31H37N5O3S2
Molecular Weight591.80 g/mol
Exact Mass591.23
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C31H37N5O3S2/c1-34-13-5-8-29(34)31-33-28(21-40-31)27-20-36(41(37,38)25-6-3-2-4-7-25)30-26(27)18-23(19-32-30)22-9-11-24(12-10-22)35-14-16-39-17-15-35/h2-4,6-7,18-22,24,29H,5,8-17H2,1H3
InChIKeyVDXIYOHXPLLVOI-UHFFFAOYSA-N
XLogP5.52
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 59239657) is 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The InChIKey is VDXIYOHXPLLVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S2/c1-34-13-5-8-29(34)31-33-28(21-40-31)27-20-36(41(37,38)25-6-3-2-4-7-25)30-26(27)18-23(19-32-30)22-9-11-24(12-10-22)35-14-16-39-17-15-35/h2-4,6-7,18-22,24,29H,5,8-17H2,1H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 591.80 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is sourced from PubChem (CID 59239657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).