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

C28H32N4O3S2 — CID 59239691

IUPAC4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1
InChIInChI=1S/C28H32N4O3S2/c1-20-30-27(19-36-20)26-18-32(37(33,34)24-6-3-2-4-7-24)28-25(26)16-22(17-29-28)21-8-10-23(11-9-21)31-12-5-14-35-15-13-31/h2-4,6-7,16-19,21,23H,5,8-15H2,1H3
InChIKeySTBQOPMTZDZBHK-UHFFFAOYSA-N
MW536.72 g/mol
LogP5.45
Rot. Bonds5

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

4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (PubChem CID 59239691) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 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]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
PubChem CID59239691
Molecular FormulaC28H32N4O3S2
Molecular Weight536.72 g/mol
Exact Mass536.19
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1
InChIInChI=1S/C28H32N4O3S2/c1-20-30-27(19-36-20)26-18-32(37(33,34)24-6-3-2-4-7-24)28-25(26)16-22(17-29-28)21-8-10-23(11-9-21)31-12-5-14-35-15-13-31/h2-4,6-7,16-19,21,23H,5,8-15H2,1H3
InChIKeySTBQOPMTZDZBHK-UHFFFAOYSA-N
XLogP5.45
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.45
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]-1,4-oxazepane?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane (CID 59239691) is 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane.
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]-1,4-oxazepane?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane is Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)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]-1,4-oxazepane?
The InChIKey is STBQOPMTZDZBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-20-30-27(19-36-20)26-18-32(37(33,34)24-6-3-2-4-7-24)28-25(26)16-22(17-29-28)21-8-10-23(11-9-21)31-12-5-14-35-15-13-31/h2-4,6-7,16-19,21,23H,5,8-15H2,1H3.
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]-1,4-oxazepane?
4-[4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane has a molecular weight of 536.72 g/mol, XLogP of 5.45, 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]-1,4-oxazepane is sourced from PubChem (CID 59239691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).