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

C27H30N4O3S2 — CID 59239685

IUPAC4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C27H30N4O3S2/c1-19-29-26(18-35-19)25-17-31(36(32,33)23-5-3-2-4-6-23)27-24(25)15-21(16-28-27)20-7-9-22(10-8-20)30-11-13-34-14-12-30/h2-6,15-18,20,22H,7-14H2,1H3
InChIKeyLRIIGZLFJLVQID-UHFFFAOYSA-N
MW522.70 g/mol
LogP5.06
Rot. Bonds5

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

4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 59239685) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
PubChem CID59239685
Molecular FormulaC27H30N4O3S2
Molecular Weight522.70 g/mol
Exact Mass522.18
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C27H30N4O3S2/c1-19-29-26(18-35-19)25-17-31(36(32,33)23-5-3-2-4-6-23)27-24(25)15-21(16-28-27)20-7-9-22(10-8-20)30-11-13-34-14-12-30/h2-6,15-18,20,22H,7-14H2,1H3
InChIKeyLRIIGZLFJLVQID-UHFFFAOYSA-N
XLogP5.06
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 59239685) is 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-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-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The InChIKey is LRIIGZLFJLVQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-19-29-26(18-35-19)25-17-31(36(32,33)23-5-3-2-4-6-23)27-24(25)15-21(16-28-27)20-7-9-22(10-8-20)30-11-13-34-14-12-30/h2-6,15-18,20,22H,7-14H2,1H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 522.70 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is sourced from PubChem (CID 59239685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).