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

C30H37N7OS — CID 67501504

IUPACN-(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
SMILESCc1ccsc1CN1CCC2(CC1)CCN(Cc1ccc(CN(Cc3ncc[nH]3)C(=O)c3ncc[nH]3)cc1)C2
InChIInChI=1S/C30H37N7OS/c1-23-6-17-39-26(23)20-35-14-7-30(8-15-35)9-16-36(22-30)18-24-2-4-25(5-3-24)19-37(21-27-31-10-11-32-27)29(38)28-33-12-13-34-28/h2-6,10-13,17H,7-9,14-16,18-22H2,1H3,(H,31,32)(H,33,34)
InChIKeyJMEQJADTKJWIHF-UHFFFAOYSA-N
MW543.74 g/mol
LogP4.83
Rot. Bonds9

About 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

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 (PubChem CID 67501504) has the molecular formula C30H37N7OS and a molecular weight of 543.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID67501504
Molecular FormulaC30H37N7OS
Molecular Weight543.74 g/mol
Exact Mass543.28
IUPAC NameN-(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
SMILESCc1ccsc1CN1CCC2(CC1)CCN(Cc1ccc(CN(Cc3ncc[nH]3)C(=O)c3ncc[nH]3)cc1)C2
InChIInChI=1S/C30H37N7OS/c1-23-6-17-39-26(23)20-35-14-7-30(8-15-35)9-16-36(22-30)18-24-2-4-25(5-3-24)19-37(21-27-31-10-11-32-27)29(38)28-33-12-13-34-28/h2-6,10-13,17H,7-9,14-16,18-22H2,1H3,(H,31,32)(H,33,34)
InChIKeyJMEQJADTKJWIHF-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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccsc1CN1CCC2(CC1)CCN(Cc1ccc(CN(Cc3ncc[nH]3)C(=O)c3ncc[nH]3)cc1)C2.
What is the InChIKey of 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?
The InChIKey is JMEQJADTKJWIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7OS/c1-23-6-17-39-26(23)20-35-14-7-30(8-15-35)9-16-36(22-30)18-24-2-4-25(5-3-24)19-37(21-27-31-10-11-32-27)29(38)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-(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?
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 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-(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 is sourced from PubChem (CID 67501504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).