1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

C19H30N4O3S — CID 97496013

IUPAC1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCCS(=O)(=O)N1CCC2(CC1)C(=O)N(c1ccc(C)nc1)CCN2CC
InChIInChI=1S/C19H30N4O3S/c1-4-14-27(25,26)22-10-8-19(9-11-22)18(24)23(13-12-21(19)5-2)17-7-6-16(3)20-15-17/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyGSPDYKMMMKDNDH-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.63
Rot. Bonds5

About 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97496013) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97496013
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCCS(=O)(=O)N1CCC2(CC1)C(=O)N(c1ccc(C)nc1)CCN2CC
InChIInChI=1S/C19H30N4O3S/c1-4-14-27(25,26)22-10-8-19(9-11-22)18(24)23(13-12-21(19)5-2)17-7-6-16(3)20-15-17/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyGSPDYKMMMKDNDH-UHFFFAOYSA-N
XLogP1.63
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155843367
1-(cyclopropylmethyl)-9-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-(6-methyl-3-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97496038
6-propylsulfonyl-1,2,6-triazaspiro[2.5]oct-1-ene
CID 172882114
1-methyl-3-(6-methyl-3-pyridinyl)imidazolidin-2-one
CID 170445532
2-(3-fluorophenyl)-7-propylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one
CID 97472958
1-(2-methylphenyl)sulfonyl-4-propylsulfonylpiperazine
CID 110819045
5-(1-butylsulfonylpiperidin-4-yl)oxy-2-methylpyridine
CID 90566569
1-[4-(4-methylpiperidin-1-yl)phenyl]-4-propylsulfonylpiperazine
CID 113079079
4-(4-propylsulfonylpiperazin-1-yl)phenol
CID 2422978
2-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)propan-2-amine
CID 59003529
8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
CID 52912178
1-(benzenesulfonyl)-4-propylsulfonylpiperazine
CID 719624

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97496013) is 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is CCCS(=O)(=O)N1CCC2(CC1)C(=O)N(c1ccc(C)nc1)CCN2CC.
What is the InChIKey of 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is GSPDYKMMMKDNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-4-14-27(25,26)22-10-8-19(9-11-22)18(24)23(13-12-21(19)5-2)17-7-6-16(3)20-15-17/h6-7,15H,4-5,8-14H2,1-3H3.
What are the key properties of 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 394.54 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97496013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).