N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide

C25H29N5O3S2 — CID 44589970

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIInChI=1S/C25H29N5O3S2/c1-35(32,33)30-13-10-25(17-30)8-11-29(12-9-25)23-7-5-19(16-27-23)24(31)28-21-15-18(4-6-20(21)26)22-3-2-14-34-22/h2-7,14-16H,8-13,17,26H2,1H3,(H,28,31)
InChIKeyIUVAYOKBTWTIGY-UHFFFAOYSA-N
MW511.67 g/mol
LogP3.90
Rot. Bonds5

About N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide (PubChem CID 44589970) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
PubChem CID44589970
Molecular FormulaC25H29N5O3S2
Molecular Weight511.67 g/mol
Exact Mass511.17
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIInChI=1S/C25H29N5O3S2/c1-35(32,33)30-13-10-25(17-30)8-11-29(12-9-25)23-7-5-19(16-27-23)24(31)28-21-15-18(4-6-20(21)26)22-3-2-14-34-22/h2-7,14-16H,8-13,17,26H2,1H3,(H,28,31)
InChIKeyIUVAYOKBTWTIGY-UHFFFAOYSA-N
XLogP3.90
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide (CID 44589970) is N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide is CS(=O)(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The InChIKey is IUVAYOKBTWTIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-35(32,33)30-13-10-25(17-30)8-11-29(12-9-25)23-7-5-19(16-27-23)24(31)28-21-15-18(4-6-20(21)26)22-3-2-14-34-22/h2-7,14-16H,8-13,17,26H2,1H3,(H,28,31).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide is sourced from PubChem (CID 44589970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).