1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C20H26N4OS — CID 97373388

IUPAC1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(Cc2ccncc2)C(=O)C12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C20H26N4OS/c1-22-11-12-24(15-17-2-7-21-8-3-17)19(25)20(22)5-9-23(10-6-20)14-18-4-13-26-16-18/h2-4,7-8,13,16H,5-6,9-12,14-15H2,1H3
InChIKeyWSPMBIGKSIWRPL-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.45
Rot. Bonds4

About 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97373388) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97373388
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(Cc2ccncc2)C(=O)C12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C20H26N4OS/c1-22-11-12-24(15-17-2-7-21-8-3-17)19(25)20(22)5-9-23(10-6-20)14-18-4-13-26-16-18/h2-4,7-8,13,16H,5-6,9-12,14-15H2,1H3
InChIKeyWSPMBIGKSIWRPL-UHFFFAOYSA-N
XLogP2.45
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398782
4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746304
1-methyl-4-pyridin-4-yl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131655923
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155869508
9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373317
1-methyl-4-phenyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131653046
1-methyl-3-(2-phenylethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26234591
(4S)-1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97384134
9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833830
2-pyridin-3-yl-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472963
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97373388) is 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCN(Cc2ccncc2)C(=O)C12CCN(Cc1ccsc1)CC2.
What is the InChIKey of 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is WSPMBIGKSIWRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-22-11-12-24(15-17-2-7-21-8-3-17)19(25)20(22)5-9-23(10-6-20)14-18-4-13-26-16-18/h2-4,7-8,13,16H,5-6,9-12,14-15H2,1H3.
What are the key properties of 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 370.52 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97373388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).