2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide

C68H60N12O2S — CID 123888479

IUPAC2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide
SMILESO=C(Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)C(c1ccc(-c2ccccc2)cc1)C(C(=O)Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1cccs1
InChIInChI=1S/C68H60N12O2S/c81-67(73-56-22-16-51(17-23-56)54-20-26-58-60(39-54)75-63(43-71-58)79-34-30-77(31-35-79)45-47-7-4-28-69-41-47)65(53-14-12-50(13-15-53)49-9-2-1-3-10-49)66(62-11-6-38-83-62)68(82)74-57-24-18-52(19-25-57)55-21-27-59-61(40-55)76-64(44-72-59)80-36-32-78(33-37-80)46-48-8-5-29-70-42-48/h1-29,38-44,65-66H,30-37,45-46H2,(H,73,81)(H,74,82)
InChIKeySRLSBJCDZFAFFL-UHFFFAOYSA-N
MW1109.38 g/mol
LogP12.21
Rot. Bonds16

About 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide

2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide (PubChem CID 123888479) has the molecular formula C68H60N12O2S and a molecular weight of 1109.38 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide.

Molecular Properties

Compound Name2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide
PubChem CID123888479
Molecular FormulaC68H60N12O2S
Molecular Weight1109.38 g/mol
Exact Mass1108.47
IUPAC Name2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide
SMILESO=C(Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)C(c1ccc(-c2ccccc2)cc1)C(C(=O)Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1cccs1
InChIInChI=1S/C68H60N12O2S/c81-67(73-56-22-16-51(17-23-56)54-20-26-58-60(39-54)75-63(43-71-58)79-34-30-77(31-35-79)45-47-7-4-28-69-41-47)65(53-14-12-50(13-15-53)49-9-2-1-3-10-49)66(62-11-6-38-83-62)68(82)74-57-24-18-52(19-25-57)55-21-27-59-61(40-55)76-64(44-72-59)80-36-32-78(33-37-80)46-48-8-5-29-70-42-48/h1-29,38-44,65-66H,30-37,45-46H2,(H,73,81)(H,74,82)
InChIKeySRLSBJCDZFAFFL-UHFFFAOYSA-N
XLogP12.21
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.38
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide?
The IUPAC name of 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide (CID 123888479) is 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide.
What is the SMILES notation for 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide?
The canonical SMILES for 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide is O=C(Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)C(c1ccc(-c2ccccc2)cc1)C(C(=O)Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1cccs1.
What is the InChIKey of 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide?
The InChIKey is SRLSBJCDZFAFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60N12O2S/c81-67(73-56-22-16-51(17-23-56)54-20-26-58-60(39-54)75-63(43-71-58)79-34-30-77(31-35-79)45-47-7-4-28-69-41-47)65(53-14-12-50(13-15-53)49-9-2-1-3-10-49)66(62-11-6-38-83-62)68(82)74-57-24-18-52(19-25-57)55-21-27-59-61(40-55)76-64(44-72-59)80-36-32-78(33-37-80)46-48-8-5-29-70-42-48/h1-29,38-44,65-66H,30-37,45-46H2,(H,73,81)(H,74,82).
What are the key properties of 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide?
2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide has a molecular weight of 1109.38 g/mol, XLogP of 12.21, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-N,N'-bis[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-3-thiophen-2-ylbutanediamide is sourced from PubChem (CID 123888479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).