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

C27H30N8OS — CID 71679633

IUPAC1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(C(C)(C)C)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C27H30N8OS/c1-17-13-33(10-11-35(17)22(36)14-34-15-29-20-6-5-9-28-25(20)34)26-23(30-16-37-26)24-31-19-8-7-18(27(2,3)4)12-21(19)32-24/h5-9,12,15-17H,10-11,13-14H2,1-4H3,(H,31,32)/t17-/m1/s1
InChIKeyMTVAHZZIVWOUEP-QGZVFWFLSA-N
MW514.66 g/mol
LogP4.47
Rot. Bonds4

About 1-[(2R)-4-[4-(6-tert-butyl-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-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 71679633) has the molecular formula C27H30N8OS and a molecular weight of 514.66 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(6-tert-butyl-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-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID71679633
Molecular FormulaC27H30N8OS
Molecular Weight514.66 g/mol
Exact Mass514.23
IUPAC Name1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(C(C)(C)C)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C27H30N8OS/c1-17-13-33(10-11-35(17)22(36)14-34-15-29-20-6-5-9-28-25(20)34)26-23(30-16-37-26)24-31-19-8-7-18(27(2,3)4)12-21(19)32-24/h5-9,12,15-17H,10-11,13-14H2,1-4H3,(H,31,32)/t17-/m1/s1
InChIKeyMTVAHZZIVWOUEP-QGZVFWFLSA-N
XLogP4.47
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(6-tert-butyl-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-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 71679633) is 1-[(2R)-4-[4-(6-tert-butyl-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-tert-butyl-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-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is C[C@@H]1CN(c2scnc2-c2nc3ccc(C(C)(C)C)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is MTVAHZZIVWOUEP-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30N8OS/c1-17-13-33(10-11-35(17)22(36)14-34-15-29-20-6-5-9-28-25(20)34)26-23(30-16-37-26)24-31-19-8-7-18(27(2,3)4)12-21(19)32-24/h5-9,12,15-17H,10-11,13-14H2,1-4H3,(H,31,32)/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(6-tert-butyl-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-tert-butyl-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 514.66 g/mol, XLogP of 4.47, 4 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-tert-butyl-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 71679633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).