(4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone

C26H34N6O2S — CID 24993424

IUPAC(4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone
SMILESCN1CCN(C(=O)c2nc(-c3c[nH]c4ncc(C5CCC(N6CCOCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C26H34N6O2S/c1-30-6-8-32(9-7-30)26(33)25-29-23(17-35-25)22-16-28-24-21(22)14-19(15-27-24)18-2-4-20(5-3-18)31-10-12-34-13-11-31/h14-18,20H,2-13H2,1H3,(H,27,28)
InChIKeyOJXVONVMQRTQFI-UHFFFAOYSA-N
MW494.67 g/mol
LogP3.43
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone

(4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone (PubChem CID 24993424) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone
PubChem CID24993424
Molecular FormulaC26H34N6O2S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC Name(4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone
SMILESCN1CCN(C(=O)c2nc(-c3c[nH]c4ncc(C5CCC(N6CCOCC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C26H34N6O2S/c1-30-6-8-32(9-7-30)26(33)25-29-23(17-35-25)22-16-28-24-21(22)14-19(15-27-24)18-2-4-20(5-3-18)31-10-12-34-13-11-31/h14-18,20H,2-13H2,1H3,(H,27,28)
InChIKeyOJXVONVMQRTQFI-UHFFFAOYSA-N
XLogP3.43
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone (CID 24993424) is (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone is CN1CCN(C(=O)c2nc(-c3c[nH]c4ncc(C5CCC(N6CCOCC6)CC5)cc34)cs2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone?
The InChIKey is OJXVONVMQRTQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-30-6-8-32(9-7-30)26(33)25-29-23(17-35-25)22-16-28-24-21(22)14-19(15-27-24)18-2-4-20(5-3-18)31-10-12-34-13-11-31/h14-18,20H,2-13H2,1H3,(H,27,28).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone?
(4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone has a molecular weight of 494.67 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 24993424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).