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

C30H37N7OS — CID 67500513

IUPACN,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide
SMILESCc1ccsc1CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1
InChIInChI=1S/C30H37N7OS/c1-23-6-17-39-26(23)19-36-16-9-30(22-36)7-14-35(15-8-30)18-24-2-4-25(5-3-24)29(38)37(20-27-31-10-11-32-27)21-28-33-12-13-34-28/h2-6,10-13,17H,7-9,14-16,18-22H2,1H3,(H,31,32)(H,33,34)
InChIKeyWLRXDKDEICMQCR-UHFFFAOYSA-N
MW543.74 g/mol
LogP4.83
Rot. Bonds9

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

N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide (PubChem CID 67500513) has the molecular formula C30H37N7OS and a molecular weight of 543.74 g/mol. Its IUPAC name is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide
PubChem CID67500513
Molecular FormulaC30H37N7OS
Molecular Weight543.74 g/mol
Exact Mass543.28
IUPAC NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide
SMILESCc1ccsc1CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1
InChIInChI=1S/C30H37N7OS/c1-23-6-17-39-26(23)19-36-16-9-30(22-36)7-14-35(15-8-30)18-24-2-4-25(5-3-24)29(38)37(20-27-31-10-11-32-27)21-28-33-12-13-34-28/h2-6,10-13,17H,7-9,14-16,18-22H2,1H3,(H,31,32)(H,33,34)
InChIKeyWLRXDKDEICMQCR-UHFFFAOYSA-N
XLogP4.83
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.74
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide?
The IUPAC name of 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) is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide.
What is the SMILES notation for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide?
The canonical SMILES for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide is Cc1ccsc1CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1.
What is the InChIKey of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide?
The InChIKey is WLRXDKDEICMQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7OS/c1-23-6-17-39-26(23)19-36-16-9-30(22-36)7-14-35(15-8-30)18-24-2-4-25(5-3-24)29(38)37(20-27-31-10-11-32-27)21-28-33-12-13-34-28/h2-6,10-13,17H,7-9,14-16,18-22H2,1H3,(H,31,32)(H,33,34).
What are the key properties of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide?
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide has a molecular weight of 543.74 g/mol, XLogP of 4.83, 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-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide is sourced from PubChem (CID 67500513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).