4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

C52H58N8O4S4 — CID 161167990

IUPAC4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCC(C)=Cc1cnc2c(c1)c(-c1csc(C3CCN(C)CC3)n1)cn2S(=O)(=O)c1ccccc1.CC(C)Cc1cnc2c(c1)c(-c1csc(C3CCN(C)CC3)n1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N4O2S2.C26H28N4O2S2/c2*1-18(2)13-19-14-22-23(24-17-33-26(28-24)20-9-11-29(3)12-10-20)16-30(25(22)27-15-19)34(31,32)21-7-5-4-6-8-21/h4-8,14-18,20H,9-13H2,1-3H3;4-8,13-17,20H,9-12H2,1-3H3
InChIKeyUQUPEZCZHDUBJS-UHFFFAOYSA-N
MW987.36 g/mol
LogP11.03
Rot. Bonds11

About 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 161167990) has the molecular formula C52H58N8O4S4 and a molecular weight of 987.36 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID161167990
Molecular FormulaC52H58N8O4S4
Molecular Weight987.36 g/mol
Exact Mass986.35
IUPAC Name4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCC(C)=Cc1cnc2c(c1)c(-c1csc(C3CCN(C)CC3)n1)cn2S(=O)(=O)c1ccccc1.CC(C)Cc1cnc2c(c1)c(-c1csc(C3CCN(C)CC3)n1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N4O2S2.C26H28N4O2S2/c2*1-18(2)13-19-14-22-23(24-17-33-26(28-24)20-9-11-29(3)12-10-20)16-30(25(22)27-15-19)34(31,32)21-7-5-4-6-8-21/h4-8,14-18,20H,9-13H2,1-3H3;4-8,13-17,20H,9-12H2,1-3H3
InChIKeyUQUPEZCZHDUBJS-UHFFFAOYSA-N
XLogP11.03
TPSA136.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.36
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole with MolForge

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Related Compounds

US9670204, 89 N-(2-ethyl-6-(1-(3-(pyrrolidin-1-yl)propylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78426434
4-[4-[5-(2-Methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 2796210
4-[4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 59239663
2-[1-(Benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59239673
2-[1-(Benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59239703
4-[4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
CID 59239718
2-[1-(Benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59239750
2-[1-(Benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 70296545
[2-Ethyl-6-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methanamine
CID 117628527
N-[3-[5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
CID 117719527
N-[3-[5-[7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
CID 117719648
2-[4-[2-Ethyl-6-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-methylbutyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 123352380

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 161167990) is 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CC(C)=Cc1cnc2c(c1)c(-c1csc(C3CCN(C)CC3)n1)cn2S(=O)(=O)c1ccccc1.CC(C)Cc1cnc2c(c1)c(-c1csc(C3CCN(C)CC3)n1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is UQUPEZCZHDUBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S2.C26H28N4O2S2/c2*1-18(2)13-19-14-22-23(24-17-33-26(28-24)20-9-11-29(3)12-10-20)16-30(25(22)27-15-19)34(31,32)21-7-5-4-6-8-21/h4-8,14-18,20H,9-13H2,1-3H3;4-8,13-17,20H,9-12H2,1-3H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 987.36 g/mol, XLogP of 11.03, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[1-(benzenesulfonyl)-5-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 161167990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).