N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C20H28N4OS — CID 126467531

IUPACN-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ccsc1CN1CCC2(CC1)CC2C(=O)NCCCn1ccnc1
InChIInChI=1S/C20H28N4OS/c1-16-3-12-26-18(16)14-23-9-4-20(5-10-23)13-17(20)19(25)22-6-2-8-24-11-7-21-15-24/h3,7,11-12,15,17H,2,4-6,8-10,13-14H2,1H3,(H,22,25)
InChIKeyAOTRSZKHOXLYGU-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.06
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 126467531) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID126467531
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ccsc1CN1CCC2(CC1)CC2C(=O)NCCCn1ccnc1
InChIInChI=1S/C20H28N4OS/c1-16-3-12-26-18(16)14-23-9-4-20(5-10-23)13-17(20)19(25)22-6-2-8-24-11-7-21-15-24/h3,7,11-12,15,17H,2,4-6,8-10,13-14H2,1H3,(H,22,25)
InChIKeyAOTRSZKHOXLYGU-UHFFFAOYSA-N
XLogP3.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 126467531) is N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1ccsc1CN1CCC2(CC1)CC2C(=O)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is AOTRSZKHOXLYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-16-3-12-26-18(16)14-23-9-4-20(5-10-23)13-17(20)19(25)22-6-2-8-24-11-7-21-15-24/h3,7,11-12,15,17H,2,4-6,8-10,13-14H2,1H3,(H,22,25).
What are the key properties of N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 372.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-6-[(3-methylthiophen-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 126467531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).