4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C29H34ClN7OS — CID 58300414

IUPAC4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CN2CCC3(CCN(Cc4ccc(Cl)s4)CC3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H34ClN7OS/c30-25-6-5-24(39-25)18-35-14-7-29(8-15-35)9-16-36(21-29)17-22-1-3-23(4-2-22)28(38)37(19-26-31-10-11-32-26)20-27-33-12-13-34-27/h1-6,10-13H,7-9,14-21H2,(H,31,32)(H,33,34)
InChIKeyCVMBHCKRLKAQBC-UHFFFAOYSA-N
MW564.16 g/mol
LogP5.18
Rot. Bonds9

About 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 58300414) has the molecular formula C29H34ClN7OS and a molecular weight of 564.16 g/mol. Its IUPAC name is 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID58300414
Molecular FormulaC29H34ClN7OS
Molecular Weight564.16 g/mol
Exact Mass563.22
IUPAC Name4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CN2CCC3(CCN(Cc4ccc(Cl)s4)CC3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H34ClN7OS/c30-25-6-5-24(39-25)18-35-14-7-29(8-15-35)9-16-36(21-29)17-22-1-3-23(4-2-22)28(38)37(19-26-31-10-11-32-26)20-27-33-12-13-34-27/h1-6,10-13H,7-9,14-21H2,(H,31,32)(H,33,34)
InChIKeyCVMBHCKRLKAQBC-UHFFFAOYSA-N
XLogP5.18
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.16
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 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) is 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is O=C(c1ccc(CN2CCC3(CCN(Cc4ccc(Cl)s4)CC3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is CVMBHCKRLKAQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7OS/c30-25-6-5-24(39-25)18-35-14-7-29(8-15-35)9-16-36(21-29)17-22-1-3-23(4-2-22)28(38)37(19-26-31-10-11-32-26)20-27-33-12-13-34-27/h1-6,10-13H,7-9,14-21H2,(H,31,32)(H,33,34).
What are the key properties of 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 564.16 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 58300414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).