2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one

C19H29N3O2S — CID 118739777

IUPAC2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(Cc1cccs1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C19H29N3O2S/c1-4-21-13-19(10-17(21)23)12-20(11-16-6-5-9-25-16)7-8-22(14-19)18(24)15(2)3/h5-6,9,15H,4,7-8,10-14H2,1-3H3
InChIKeyDBACVCVOUMMMTP-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.29
Rot. Bonds4

About 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one

2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 118739777) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID118739777
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(Cc1cccs1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C19H29N3O2S/c1-4-21-13-19(10-17(21)23)12-20(11-16-6-5-9-25-16)7-8-22(14-19)18(24)15(2)3/h5-6,9,15H,4,7-8,10-14H2,1-3H3
InChIKeyDBACVCVOUMMMTP-UHFFFAOYSA-N
XLogP2.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 97493714
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CID 97493771
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CID 97507467
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CID 97507572
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CID 118739536
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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one (CID 118739777) is 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one is CCN1CC2(CC1=O)CN(Cc1cccs1)CCN(C(=O)C(C)C)C2.
What is the InChIKey of 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is DBACVCVOUMMMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-4-21-13-19(10-17(21)23)12-20(11-16-6-5-9-25-16)7-8-22(14-19)18(24)15(2)3/h5-6,9,15H,4,7-8,10-14H2,1-3H3.
What are the key properties of 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 363.53 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(2-methylpropanoyl)-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 118739777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).