2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide

C47H38Cl2N8O6S2 — CID 91074884

IUPAC2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide
SMILESCc1cc(NC(=O)C(c2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)C(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)ccc1N1CCOCC1=O
InChIInChI=1S/C47H38Cl2N8O6S2/c1-25-20-29(6-11-35(25)57-17-19-63-24-41(57)59)51-47(61)43(27-3-10-32-34(22-27)55-45(53-32)37-13-15-39(49)65-37)42(26-2-9-31-33(21-26)54-44(52-31)36-12-14-38(48)64-36)46(60)50-28-4-7-30(8-5-28)56-16-18-62-23-40(56)58/h2-15,20-22,42-43H,16-19,23-24H2,1H3,(H,50,60)(H,51,61)(H,52,54)(H,53,55)
InChIKeyCJIXUUZQKXSXLL-UHFFFAOYSA-N
MW945.91 g/mol
LogP9.38
Rot. Bonds11

About 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide

2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide (PubChem CID 91074884) has the molecular formula C47H38Cl2N8O6S2 and a molecular weight of 945.91 g/mol. Its IUPAC name is 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide.

Molecular Properties

Compound Name2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide
PubChem CID91074884
Molecular FormulaC47H38Cl2N8O6S2
Molecular Weight945.91 g/mol
Exact Mass944.17
IUPAC Name2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide
SMILESCc1cc(NC(=O)C(c2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)C(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)ccc1N1CCOCC1=O
InChIInChI=1S/C47H38Cl2N8O6S2/c1-25-20-29(6-11-35(25)57-17-19-63-24-41(57)59)51-47(61)43(27-3-10-32-34(22-27)55-45(53-32)37-13-15-39(49)65-37)42(26-2-9-31-33(21-26)54-44(52-31)36-12-14-38(48)64-36)46(60)50-28-4-7-30(8-5-28)56-16-18-62-23-40(56)58/h2-15,20-22,42-43H,16-19,23-24H2,1H3,(H,50,60)(H,51,61)(H,52,54)(H,53,55)
InChIKeyCJIXUUZQKXSXLL-UHFFFAOYSA-N
XLogP9.38
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.91
LogP ≤ 59.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide with MolForge

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Related Compounds

2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[3-methyl-4-(3-oxo-morpholin-4-yl)-phenyl]-acetamide
CID 9848037
2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[4-(3-oxo-morpholin-4-yl)-benzyl]-acetamide
CID 9982644
2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[4-(2-oxo-pyrrolidin-1-yl)-phenyl]-acetamide
CID 10095315
2-[2-(5-chlorothiophen-2-yl)-1H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]acetamide
CID 10367299
2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[4-(2-oxo-piperidin-1-yl)-phenyl]-acetamide
CID 12986348
3-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[3-methyl-4-(3-oxo-morpholin-4-yl)-phenyl]-propionamide
CID 44348624
3-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[4-(3-oxo-morpholin-4-yl)-phenyl]-propionamide
CID 44348631
3-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[2-fluoro-4-(3-oxo-morpholin-4-yl)-phenyl]-propionamide
CID 44348618
N-[3-Chloro-4-(3-oxo-morpholin-4-yl)-phenyl]-3-[2-(5-chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-propionamide
CID 44348648
N-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-ylmethyl]-4-(3-oxo-morpholin-4-yl)-benzamide
CID 44348733
2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazole-5-carboxylic acid [4-(3-oxo-morpholin-4-yl)-phenyl]-amide
CID 11525275
N-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-2-[4-(3-oxo-morpholin-4-yl)-phenyl]-acetamide
CID 44348745

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide?
The IUPAC name of 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide (CID 91074884) is 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide.
What is the SMILES notation for 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide?
The canonical SMILES for 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide is Cc1cc(NC(=O)C(c2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)C(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)ccc1N1CCOCC1=O.
What is the InChIKey of 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide?
The InChIKey is CJIXUUZQKXSXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38Cl2N8O6S2/c1-25-20-29(6-11-35(25)57-17-19-63-24-41(57)59)51-47(61)43(27-3-10-32-34(22-27)55-45(53-32)37-13-15-39(49)65-37)42(26-2-9-31-33(21-26)54-44(52-31)36-12-14-38(48)64-36)46(60)50-28-4-7-30(8-5-28)56-16-18-62-23-40(56)58/h2-15,20-22,42-43H,16-19,23-24H2,1H3,(H,50,60)(H,51,61)(H,52,54)(H,53,55).
What are the key properties of 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide?
2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide has a molecular weight of 945.91 g/mol, XLogP of 9.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide is sourced from PubChem (CID 91074884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).