1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C22H20N8OS — CID 71679792

IUPAC1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESO=C(Cn1cnc2cccnc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H20N8OS/c31-18(12-30-13-24-17-6-3-7-23-21(17)30)28-8-10-29(11-9-28)22-19(25-14-32-22)20-26-15-4-1-2-5-16(15)27-20/h1-7,13-14H,8-12H2,(H,26,27)
InChIKeySCZVUUKBPVPDQO-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 71679792) has the molecular formula C22H20N8OS and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID71679792
Molecular FormulaC22H20N8OS
Molecular Weight444.52 g/mol
Exact Mass444.15
IUPAC Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESO=C(Cn1cnc2cccnc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H20N8OS/c31-18(12-30-13-24-17-6-3-7-23-21(17)30)28-8-10-29(11-9-28)22-19(25-14-32-22)20-26-15-4-1-2-5-16(15)27-20/h1-7,13-14H,8-12H2,(H,26,27)
InChIKeySCZVUUKBPVPDQO-UHFFFAOYSA-N
XLogP2.78
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 71679792) is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is O=C(Cn1cnc2cccnc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is SCZVUUKBPVPDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8OS/c31-18(12-30-13-24-17-6-3-7-23-21(17)30)28-8-10-29(11-9-28)22-19(25-14-32-22)20-26-15-4-1-2-5-16(15)27-20/h1-7,13-14H,8-12H2,(H,26,27).
What are the key properties of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 444.52 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 71679792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).