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

C32H39N5O3S2 — CID 59239716

IUPAC4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCOCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C32H39N5O3S2/c1-35-13-11-24(12-14-35)32-34-30(22-41-32)29-21-37(42(38,39)27-5-3-2-4-6-27)31-28(29)19-25(20-33-31)23-7-9-26(10-8-23)36-15-17-40-18-16-36/h2-6,19-24,26H,7-18H2,1H3
InChIKeyWFHWMTNFKXWJBA-UHFFFAOYSA-N
MW605.83 g/mol
LogP5.56
Rot. Bonds6

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

4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 59239716) has the molecular formula C32H39N5O3S2 and a molecular weight of 605.83 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-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-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
PubChem CID59239716
Molecular FormulaC32H39N5O3S2
Molecular Weight605.83 g/mol
Exact Mass605.25
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCOCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C32H39N5O3S2/c1-35-13-11-24(12-14-35)32-34-30(22-41-32)29-21-37(42(38,39)27-5-3-2-4-6-27)31-28(29)19-25(20-33-31)23-7-9-26(10-8-23)36-15-17-40-18-16-36/h2-6,19-24,26H,7-18H2,1H3
InChIKeyWFHWMTNFKXWJBA-UHFFFAOYSA-N
XLogP5.56
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-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-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 59239716) is 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-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-methylpiperidin-4-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-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCOCC6)CC5)cc34)cs2)CC1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The InChIKey is WFHWMTNFKXWJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3S2/c1-35-13-11-24(12-14-35)32-34-30(22-41-32)29-21-37(42(38,39)27-5-3-2-4-6-27)31-28(29)19-25(20-33-31)23-7-9-26(10-8-23)36-15-17-40-18-16-36/h2-6,19-24,26H,7-18H2,1H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 605.83 g/mol, XLogP of 5.56, 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-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is sourced from PubChem (CID 59239716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).