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

C17H27N3OS — CID 97495694

IUPAC1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)N1CCN(C)C2(CCN(Cc3cccs3)CC2)C1=O
InChIInChI=1S/C17H27N3OS/c1-14(2)20-11-10-18(3)17(16(20)21)6-8-19(9-7-17)13-15-5-4-12-22-15/h4-5,12,14H,6-11,13H2,1-3H3
InChIKeyCRCSZKJLLIBOKS-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.27
Rot. Bonds3

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

1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495694) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495694
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)N1CCN(C)C2(CCN(Cc3cccs3)CC2)C1=O
InChIInChI=1S/C17H27N3OS/c1-14(2)20-11-10-18(3)17(16(20)21)6-8-19(9-7-17)13-15-5-4-12-22-15/h4-5,12,14H,6-11,13H2,1-3H3
InChIKeyCRCSZKJLLIBOKS-UHFFFAOYSA-N
XLogP2.27
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
(4R)-2-methyl-4-phenyl-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97139547
1-methyl-3-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136009
(3R)-3-propan-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97371261
(1S)-2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97415569
(3S)-3-(methoxymethyl)-2-propan-2-yl-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 97375004
[4-methyl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanol
CID 104695288
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
propane;4-(thiophen-2-ylmethyl)morpholine
CID 142296614
2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155841350
(3R)-2-propyl-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95883084

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495694) is 1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CC(C)N1CCN(C)C2(CCN(Cc3cccs3)CC2)C1=O.
What is the InChIKey of 1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is CRCSZKJLLIBOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-14(2)20-11-10-18(3)17(16(20)21)6-8-19(9-7-17)13-15-5-4-12-22-15/h4-5,12,14H,6-11,13H2,1-3H3.
What are the key properties of 1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 321.49 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).