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

C22H24N4O2S — CID 24992434

IUPAC[4-[5-(4-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
SMILESCC1CC=C(c2cnc3[nH]cc(-c4csc(C(=O)N5CCOCC5)n4)c3c2)CC1
InChIInChI=1S/C22H24N4O2S/c1-14-2-4-15(5-3-14)16-10-17-18(12-24-20(17)23-11-16)19-13-29-21(25-19)22(27)26-6-8-28-9-7-26/h4,10-14H,2-3,5-9H2,1H3,(H,23,24)
InChIKeyJGLKQDLHEVCHBF-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.36
Rot. Bonds3

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

[4-[5-(4-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone (PubChem CID 24992434) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is [4-[5-(4-methylcyclohexen-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-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
PubChem CID24992434
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name[4-[5-(4-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
SMILESCC1CC=C(c2cnc3[nH]cc(-c4csc(C(=O)N5CCOCC5)n4)c3c2)CC1
InChIInChI=1S/C22H24N4O2S/c1-14-2-4-15(5-3-14)16-10-17-18(12-24-20(17)23-11-16)19-13-29-21(25-19)22(27)26-6-8-28-9-7-26/h4,10-14H,2-3,5-9H2,1H3,(H,23,24)
InChIKeyJGLKQDLHEVCHBF-UHFFFAOYSA-N
XLogP4.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methylcyclohexen-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-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone (CID 24992434) is [4-[5-(4-methylcyclohexen-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-methylcyclohexen-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-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone is CC1CC=C(c2cnc3[nH]cc(-c4csc(C(=O)N5CCOCC5)n4)c3c2)CC1.
What is the InChIKey of [4-[5-(4-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
The InChIKey is JGLKQDLHEVCHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-2-4-15(5-3-14)16-10-17-18(12-24-20(17)23-11-16)19-13-29-21(25-19)22(27)26-6-8-28-9-7-26/h4,10-14H,2-3,5-9H2,1H3,(H,23,24).
What are the key properties of [4-[5-(4-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?
[4-[5-(4-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone has a molecular weight of 408.53 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 24992434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).