1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C25H26N8OS — CID 71679799

IUPAC1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCCc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4cnc5cccnc54)[C@H](C)C3)[nH]c2c1
InChIInChI=1S/C25H26N8OS/c1-3-17-6-7-18-20(11-17)30-23(29-18)22-25(35-15-28-22)31-9-10-33(16(2)12-31)21(34)13-32-14-27-19-5-4-8-26-24(19)32/h4-8,11,14-16H,3,9-10,12-13H2,1-2H3,(H,29,30)/t16-/m1/s1
InChIKeyTZXSPFRSJKKIHO-MRXNPFEDSA-N
MW486.61 g/mol
LogP3.73
Rot. Bonds5

About 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 71679799) has the molecular formula C25H26N8OS and a molecular weight of 486.61 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID71679799
Molecular FormulaC25H26N8OS
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCCc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4cnc5cccnc54)[C@H](C)C3)[nH]c2c1
InChIInChI=1S/C25H26N8OS/c1-3-17-6-7-18-20(11-17)30-23(29-18)22-25(35-15-28-22)31-9-10-33(16(2)12-31)21(34)13-32-14-27-19-5-4-8-26-24(19)32/h4-8,11,14-16H,3,9-10,12-13H2,1-2H3,(H,29,30)/t16-/m1/s1
InChIKeyTZXSPFRSJKKIHO-MRXNPFEDSA-N
XLogP3.73
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 71679799) is 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is CCc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4cnc5cccnc54)[C@H](C)C3)[nH]c2c1.
What is the InChIKey of 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is TZXSPFRSJKKIHO-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26N8OS/c1-3-17-6-7-18-20(11-17)30-23(29-18)22-25(35-15-28-22)31-9-10-33(16(2)12-31)21(34)13-32-14-27-19-5-4-8-26-24(19)32/h4-8,11,14-16H,3,9-10,12-13H2,1-2H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 486.61 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 71679799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).