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

C18H29N3OS — CID 97373312

IUPAC1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)CN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O
InChIInChI=1S/C18H29N3OS/c1-15(2)12-21-10-9-19(3)18(17(21)22)5-7-20(8-6-18)13-16-4-11-23-14-16/h4,11,14-15H,5-10,12-13H2,1-3H3
InChIKeyCXXYWZMYSXNNFB-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.51
Rot. Bonds4

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

1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97373312) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97373312
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)CN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O
InChIInChI=1S/C18H29N3OS/c1-15(2)12-21-10-9-19(3)18(17(21)22)5-7-20(8-6-18)13-16-4-11-23-14-16/h4,11,14-15H,5-10,12-13H2,1-3H3
InChIKeyCXXYWZMYSXNNFB-UHFFFAOYSA-N
XLogP2.51
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Methylpropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97370160
1-Methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373316
N,N-dimethyl-2-[2-oxo-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]acetamide
CID 97493770
1,4-Dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495660
4-Ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495674
4-(2-Hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495734
1-Ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495886
1'-(cyclopropylcarbonyl)-N-methyl-N-(3-thienylmethyl)-1,4'-bipiperidine-3-carboxamide
CID 56871977
N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 91921003
1-Ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742291
1,4-Dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
4-Ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745615

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97373312) is 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CC(C)CN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O.
What is the InChIKey of 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is CXXYWZMYSXNNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-15(2)12-21-10-9-19(3)18(17(21)22)5-7-20(8-6-18)13-16-4-11-23-14-16/h4,11,14-15H,5-10,12-13H2,1-3H3.
What are the key properties of 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 335.52 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97373312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).