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

C23H20ClFN8OS — CID 71679478

IUPAC1-[(2R)-4-[4-(5-chloro-6-fluoro-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-c2nc3cc(Cl)c(F)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C23H20ClFN8OS/c1-13-9-31(5-6-33(13)19(34)10-32-11-27-16-3-2-4-26-22(16)32)23-20(28-12-35-23)21-29-17-7-14(24)15(25)8-18(17)30-21/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,29,30)/t13-/m1/s1
InChIKeyXPXOYMPIPXKCGW-CYBMUJFWSA-N
MW510.99 g/mol
LogP3.96
Rot. Bonds4

About 1-[(2R)-4-[4-(5-chloro-6-fluoro-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-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 71679478) has the molecular formula C23H20ClFN8OS and a molecular weight of 510.99 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(5-chloro-6-fluoro-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-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID71679478
Molecular FormulaC23H20ClFN8OS
Molecular Weight510.99 g/mol
Exact Mass510.12
IUPAC Name1-[(2R)-4-[4-(5-chloro-6-fluoro-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-c2nc3cc(Cl)c(F)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C23H20ClFN8OS/c1-13-9-31(5-6-33(13)19(34)10-32-11-27-16-3-2-4-26-22(16)32)23-20(28-12-35-23)21-29-17-7-14(24)15(25)8-18(17)30-21/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,29,30)/t13-/m1/s1
InChIKeyXPXOYMPIPXKCGW-CYBMUJFWSA-N
XLogP3.96
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(5-chloro-6-fluoro-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-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 71679478) is 1-[(2R)-4-[4-(5-chloro-6-fluoro-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-(5-chloro-6-fluoro-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-(5-chloro-6-fluoro-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-c2nc3cc(Cl)c(F)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[(2R)-4-[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is XPXOYMPIPXKCGW-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20ClFN8OS/c1-13-9-31(5-6-33(13)19(34)10-32-11-27-16-3-2-4-26-22(16)32)23-20(28-12-35-23)21-29-17-7-14(24)15(25)8-18(17)30-21/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,29,30)/t13-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(5-chloro-6-fluoro-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-(5-chloro-6-fluoro-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 510.99 g/mol, XLogP of 3.96, 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-(5-chloro-6-fluoro-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 71679478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).