N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide

C28H33N7OS — CID 67500500

IUPACN,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide
SMILESO=C(c1ccc(CN2CC3(CCN(Cc4cccs4)CC3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C28H33N7OS/c36-27(35(18-25-29-9-10-30-25)19-26-31-11-12-32-26)23-5-3-22(4-6-23)16-34-20-28(21-34)7-13-33(14-8-28)17-24-2-1-15-37-24/h1-6,9-12,15H,7-8,13-14,16-21H2,(H,29,30)(H,31,32)
InChIKeyHHHUNLXAFJQDNA-UHFFFAOYSA-N
MW515.69 g/mol
LogP4.13
Rot. Bonds9

About N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide

N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide (PubChem CID 67500500) has the molecular formula C28H33N7OS and a molecular weight of 515.69 g/mol. Its IUPAC name is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide
PubChem CID67500500
Molecular FormulaC28H33N7OS
Molecular Weight515.69 g/mol
Exact Mass515.25
IUPAC NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide
SMILESO=C(c1ccc(CN2CC3(CCN(Cc4cccs4)CC3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C28H33N7OS/c36-27(35(18-25-29-9-10-30-25)19-26-31-11-12-32-26)23-5-3-22(4-6-23)16-34-20-28(21-34)7-13-33(14-8-28)17-24-2-1-15-37-24/h1-6,9-12,15H,7-8,13-14,16-21H2,(H,29,30)(H,31,32)
InChIKeyHHHUNLXAFJQDNA-UHFFFAOYSA-N
XLogP4.13
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300414
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide
CID 67502820
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide
CID 67500513
3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one
CID 68951049
N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine
CID 67500194
4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 23649094
N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
CID 89247153
4-[[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300408
N-(1H-imidazol-2-ylmethyl)-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
CID 67501504
N-(1H-imidazol-2-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-[[3-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
CID 67500987
3-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502445
4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67163875

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide?
The IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide (CID 67500500) is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide.
What is the SMILES notation for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide?
The canonical SMILES for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide is O=C(c1ccc(CN2CC3(CCN(Cc4cccs4)CC3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide?
The InChIKey is HHHUNLXAFJQDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7OS/c36-27(35(18-25-29-9-10-30-25)19-26-31-11-12-32-26)23-5-3-22(4-6-23)16-34-20-28(21-34)7-13-33(14-8-28)17-24-2-1-15-37-24/h1-6,9-12,15H,7-8,13-14,16-21H2,(H,29,30)(H,31,32).
What are the key properties of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide?
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide has a molecular weight of 515.69 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide is sourced from PubChem (CID 67500500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).