2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide

C54H60N12O4S — CID 90747254

IUPAC2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)N1CCN(CCOc2ccc(CC(C)N3CCN(CCOc4ccccc4-c4nc5c(C(=O)Nc6nccs6)cccc5[nH]4)CC3)cc2-c2nc3c(C(=O)Nc4ccccn4)cccc3[nH]2)CC1
InChIInChI=1S/C54H60N12O4S/c1-36(2)65-25-21-63(22-26-65)30-32-70-46-18-17-38(35-42(46)51-58-44-14-8-11-40(48(44)61-51)52(67)59-47-16-6-7-19-55-47)34-37(3)66-27-23-64(24-28-66)29-31-69-45-15-5-4-10-39(45)50-57-43-13-9-12-41(49(43)60-50)53(68)62-54-56-20-33-71-54/h4-20,33,35-37H,21-32,34H2,1-3H3,(H,57,60)(H,58,61)(H,55,59,67)(H,56,62,68)
InChIKeyVEJZMALQBJHAPC-UHFFFAOYSA-N
MW973.22 g/mol
LogP8.16
Rot. Bonds18

About 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide

2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 90747254) has the molecular formula C54H60N12O4S and a molecular weight of 973.22 g/mol. Its IUPAC name is 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID90747254
Molecular FormulaC54H60N12O4S
Molecular Weight973.22 g/mol
Exact Mass972.46
IUPAC Name2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)N1CCN(CCOc2ccc(CC(C)N3CCN(CCOc4ccccc4-c4nc5c(C(=O)Nc6nccs6)cccc5[nH]4)CC3)cc2-c2nc3c(C(=O)Nc4ccccn4)cccc3[nH]2)CC1
InChIInChI=1S/C54H60N12O4S/c1-36(2)65-25-21-63(22-26-65)30-32-70-46-18-17-38(35-42(46)51-58-44-14-8-11-40(48(44)61-51)52(67)59-47-16-6-7-19-55-47)34-37(3)66-27-23-64(24-28-66)29-31-69-45-15-5-4-10-39(45)50-57-43-13-9-12-41(49(43)60-50)53(68)62-54-56-20-33-71-54/h4-20,33,35-37H,21-32,34H2,1-3H3,(H,57,60)(H,58,61)(H,55,59,67)(H,56,62,68)
InChIKeyVEJZMALQBJHAPC-UHFFFAOYSA-N
XLogP8.16
TPSA172.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.22
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

Srtcx1003
CID 75124302
2-[4-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278809
2-[2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278841
2-[2-(difluoromethyl)-4-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278843
2-[3,5-difluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278985
2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279017
2-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279042
2-[2-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279125
2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279161
2-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279367
2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 76739463
N-[4-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 11568839

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide (CID 90747254) is 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide is CC(C)N1CCN(CCOc2ccc(CC(C)N3CCN(CCOc4ccccc4-c4nc5c(C(=O)Nc6nccs6)cccc5[nH]4)CC3)cc2-c2nc3c(C(=O)Nc4ccccn4)cccc3[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is VEJZMALQBJHAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N12O4S/c1-36(2)65-25-21-63(22-26-65)30-32-70-46-18-17-38(35-42(46)51-58-44-14-8-11-40(48(44)61-51)52(67)59-47-16-6-7-19-55-47)34-37(3)66-27-23-64(24-28-66)29-31-69-45-15-5-4-10-39(45)50-57-43-13-9-12-41(49(43)60-50)53(68)62-54-56-20-33-71-54/h4-20,33,35-37H,21-32,34H2,1-3H3,(H,57,60)(H,58,61)(H,55,59,67)(H,56,62,68).
What are the key properties of 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide?
2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 973.22 g/mol, XLogP of 8.16, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 90747254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).