1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C19H25N5OS — CID 97398782

IUPAC1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(Cc2ccncc2)C(=O)C12CCN(Cc1nccs1)CC2
InChIInChI=1S/C19H25N5OS/c1-22-11-12-24(14-16-2-6-20-7-3-16)18(25)19(22)4-9-23(10-5-19)15-17-21-8-13-26-17/h2-3,6-8,13H,4-5,9-12,14-15H2,1H3
InChIKeyDERJJKUPNFKMOS-UHFFFAOYSA-N
MW371.51 g/mol
LogP1.85
Rot. Bonds4

About 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398782) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398782
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(Cc2ccncc2)C(=O)C12CCN(Cc1nccs1)CC2
InChIInChI=1S/C19H25N5OS/c1-22-11-12-24(14-16-2-6-20-7-3-16)18(25)19(22)4-9-23(10-5-19)15-17-21-8-13-26-17/h2-3,6-8,13H,4-5,9-12,14-15H2,1H3
InChIKeyDERJJKUPNFKMOS-UHFFFAOYSA-N
XLogP1.85
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373388
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
pyridin-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3232838
1-benzyl-3-(3-pyridin-3-ylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26233358
2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131643293
2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole
CID 97396857
9-[(4-fluorophenyl)methyl]-1-methyl-4-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373317
(5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373884
1-(2-methoxyethyl)-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131653748
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-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72894081
(3R)-3-(pyridin-4-ylmethoxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97486150

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398782) is 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCN(Cc2ccncc2)C(=O)C12CCN(Cc1nccs1)CC2.
What is the InChIKey of 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is DERJJKUPNFKMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-22-11-12-24(14-16-2-6-20-7-3-16)18(25)19(22)4-9-23(10-5-19)15-17-21-8-13-26-17/h2-3,6-8,13H,4-5,9-12,14-15H2,1H3.
What are the key properties of 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 371.51 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).