[4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone

C23H26N4O2S — CID 24993092

IUPAC[4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
SMILESCCC1CC=C(c2cnc3[nH]cc(-c4csc(C(=O)N5CCOCC5)n4)c3c2)CC1
InChIInChI=1S/C23H26N4O2S/c1-2-15-3-5-16(6-4-15)17-11-18-19(13-25-21(18)24-12-17)20-14-30-22(26-20)23(28)27-7-9-29-10-8-27/h5,11-15H,2-4,6-10H2,1H3,(H,24,25)
InChIKeyDPHLEJMTLFSOIY-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.75
Rot. Bonds4

About [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone

[4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone (PubChem CID 24993092) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
PubChem CID24993092
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name[4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
SMILESCCC1CC=C(c2cnc3[nH]cc(-c4csc(C(=O)N5CCOCC5)n4)c3c2)CC1
InChIInChI=1S/C23H26N4O2S/c1-2-15-3-5-16(6-4-15)17-11-18-19(13-25-21(18)24-12-17)20-14-30-22(26-20)23(28)27-7-9-29-10-8-27/h5,11-15H,2-4,6-10H2,1H3,(H,24,25)
InChIKeyDPHLEJMTLFSOIY-UHFFFAOYSA-N
XLogP4.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone (CID 24993092) is [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone is CCC1CC=C(c2cnc3[nH]cc(-c4csc(C(=O)N5CCOCC5)n4)c3c2)CC1.
What is the InChIKey of [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
The InChIKey is DPHLEJMTLFSOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-15-3-5-16(6-4-15)17-11-18-19(13-25-21(18)24-12-17)20-14-30-22(26-20)23(28)27-7-9-29-10-8-27/h5,11-15H,2-4,6-10H2,1H3,(H,24,25).
What are the key properties of [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
[4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone has a molecular weight of 422.55 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-ethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 24993092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).