N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide

C34H45N7OS — CID 16719161

IUPACN-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc(CN2CCC3(CCN(Cc4sccc4C)CC3)C2)cc1)CC(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C34H45N7OS/c1-26-7-18-43-31(26)24-39-15-8-34(9-16-39)10-17-40(25-34)21-28-3-5-29(6-4-28)22-41(27(2)42)23-30(19-32-35-11-12-36-32)20-33-37-13-14-38-33/h3-7,11-14,18,30H,8-10,15-17,19-25H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyUUSCFGXADSVKQH-UHFFFAOYSA-N
MW599.85 g/mol
LogP5.44
Rot. Bonds12

About N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide

N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide (PubChem CID 16719161) has the molecular formula C34H45N7OS and a molecular weight of 599.85 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide
PubChem CID16719161
Molecular FormulaC34H45N7OS
Molecular Weight599.85 g/mol
Exact Mass599.34
IUPAC NameN-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc(CN2CCC3(CCN(Cc4sccc4C)CC3)C2)cc1)CC(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C34H45N7OS/c1-26-7-18-43-31(26)24-39-15-8-34(9-16-39)10-17-40(25-34)21-28-3-5-29(6-4-28)22-41(27(2)42)23-30(19-32-35-11-12-36-32)20-33-37-13-14-38-33/h3-7,11-14,18,30H,8-10,15-17,19-25H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyUUSCFGXADSVKQH-UHFFFAOYSA-N
XLogP5.44
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.85
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 23649094
[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 158739515
2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid
CID 68953348
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
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-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 123794490
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-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide
CID 67500500
4-[[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300408
4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502274

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide?
The IUPAC name of N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide (CID 16719161) is N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide is CC(=O)N(Cc1ccc(CN2CCC3(CCN(Cc4sccc4C)CC3)C2)cc1)CC(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide?
The InChIKey is UUSCFGXADSVKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7OS/c1-26-7-18-43-31(26)24-39-15-8-34(9-16-39)10-17-40(25-34)21-28-3-5-29(6-4-28)22-41(27(2)42)23-30(19-32-35-11-12-36-32)20-33-37-13-14-38-33/h3-7,11-14,18,30H,8-10,15-17,19-25H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide?
N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide has a molecular weight of 599.85 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 16719161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).