1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone

C21H29N5OS — CID 167576617

IUPAC1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone
SMILESC[C@H](Sc1nncn1C)c1cccc(CC(=O)N2CCC23CCN(C)CC3)c1
InChIInChI=1S/C21H29N5OS/c1-16(28-20-23-22-15-25(20)3)18-6-4-5-17(13-18)14-19(27)26-12-9-21(26)7-10-24(2)11-8-21/h4-6,13,15-16H,7-12,14H2,1-3H3/t16-/m0/s1
InChIKeyGPUAYSDQZNRLSD-INIZCTEOSA-N
MW399.56 g/mol
LogP2.91
Rot. Bonds5

About 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone

1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone (PubChem CID 167576617) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone
PubChem CID167576617
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone
SMILESC[C@H](Sc1nncn1C)c1cccc(CC(=O)N2CCC23CCN(C)CC3)c1
InChIInChI=1S/C21H29N5OS/c1-16(28-20-23-22-15-25(20)3)18-6-4-5-17(13-18)14-19(27)26-12-9-21(26)7-10-24(2)11-8-21/h4-6,13,15-16H,7-12,14H2,1-3H3/t16-/m0/s1
InChIKeyGPUAYSDQZNRLSD-INIZCTEOSA-N
XLogP2.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
The IUPAC name of 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone (CID 167576617) is 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone is C[C@H](Sc1nncn1C)c1cccc(CC(=O)N2CCC23CCN(C)CC3)c1.
What is the InChIKey of 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
The InChIKey is GPUAYSDQZNRLSD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-16(28-20-23-22-15-25(20)3)18-6-4-5-17(13-18)14-19(27)26-12-9-21(26)7-10-24(2)11-8-21/h4-6,13,15-16H,7-12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone has a molecular weight of 399.56 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone is sourced from PubChem (CID 167576617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).