4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

C26H26N4O3S2 — CID 143731502

IUPAC4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2cnc3c(c2)c(-c2csc(C4CCCN4)n2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H26N4O3S2/c31-19-10-8-17(9-11-19)18-13-21-22(24-16-34-26(29-24)23-7-4-12-27-23)15-30(25(21)28-14-18)35(32,33)20-5-2-1-3-6-20/h1-3,5-6,13-17,23,27H,4,7-12H2
InChIKeyMTAXTDUFVIMQKG-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.05
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (PubChem CID 143731502) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
PubChem CID143731502
Molecular FormulaC26H26N4O3S2
Molecular Weight506.65 g/mol
Exact Mass506.14
IUPAC Name4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2cnc3c(c2)c(-c2csc(C4CCCN4)n2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H26N4O3S2/c31-19-10-8-17(9-11-19)18-13-21-22(24-16-34-26(29-24)23-7-4-12-27-23)15-30(25(21)28-14-18)35(32,33)20-5-2-1-3-6-20/h1-3,5-6,13-17,23,27H,4,7-12H2
InChIKeyMTAXTDUFVIMQKG-UHFFFAOYSA-N
XLogP5.05
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 59239720
2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 70296545
4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
CID 59239765
sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide
CID 158275350
bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride
CID 159412562
bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;(3R)-3-fluoropyrrolidine;methane;hydrochloride
CID 159711764
2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-piperidin-4-yl-1,3-thiazole
CID 143731541
1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 143731834
[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;[4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;methane
CID 157208062
4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
CID 59239682
5-[4-(azetidin-1-yl)cyclohexyl]-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238703
[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]methanol
CID 143731787

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (CID 143731502) is 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is O=C1CCC(c2cnc3c(c2)c(-c2csc(C4CCCN4)n2)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The InChIKey is MTAXTDUFVIMQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c31-19-10-8-17(9-11-19)18-13-21-22(24-16-34-26(29-24)23-7-4-12-27-23)15-30(25(21)28-14-18)35(32,33)20-5-2-1-3-6-20/h1-3,5-6,13-17,23,27H,4,7-12H2.
What are the key properties of 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one has a molecular weight of 506.65 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 143731502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).