(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone

C21H27N3OS — CID 118785953

IUPAC(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone
SMILESCN1CCCN(C(=O)c2cccc(-c3ccsc3)c2)CC12CCNCC2
InChIInChI=1S/C21H27N3OS/c1-23-11-3-12-24(16-21(23)7-9-22-10-8-21)20(25)18-5-2-4-17(14-18)19-6-13-26-15-19/h2,4-6,13-15,22H,3,7-12,16H2,1H3
InChIKeyWJGBAWDGNHYUHV-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.32
Rot. Bonds2

About (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone

(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone (PubChem CID 118785953) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone.

Molecular Properties

Compound Name(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone
PubChem CID118785953
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone
SMILESCN1CCCN(C(=O)c2cccc(-c3ccsc3)c2)CC12CCNCC2
InChIInChI=1S/C21H27N3OS/c1-23-11-3-12-24(16-21(23)7-9-22-10-8-21)20(25)18-5-2-4-17(14-18)19-6-13-26-15-19/h2,4-6,13-15,22H,3,7-12,16H2,1H3
InChIKeyWJGBAWDGNHYUHV-UHFFFAOYSA-N
XLogP3.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone?
The IUPAC name of (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone (CID 118785953) is (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone.
What is the SMILES notation for (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone?
The canonical SMILES for (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone is CN1CCCN(C(=O)c2cccc(-c3ccsc3)c2)CC12CCNCC2.
What is the InChIKey of (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone?
The InChIKey is WJGBAWDGNHYUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-23-11-3-12-24(16-21(23)7-9-22-10-8-21)20(25)18-5-2-4-17(14-18)19-6-13-26-15-19/h2,4-6,13-15,22H,3,7-12,16H2,1H3.
What are the key properties of (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone?
(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone has a molecular weight of 369.53 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-thiophen-3-ylphenyl)methanone is sourced from PubChem (CID 118785953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).