12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H27N5O2S — CID 110227178

IUPAC12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2c(nc3cc(C4CCCCN4Cc4cccs4)[nH]n3c2=O)C1
InChIInChI=1S/C22H27N5O2S/c1-2-21(28)26-10-8-16-18(14-26)23-20-12-17(24-27(20)22(16)29)19-7-3-4-9-25(19)13-15-6-5-11-30-15/h5-6,11-12,19,24H,2-4,7-10,13-14H2,1H3
InChIKeyNCPVKOMQBQEPAT-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.11
Rot. Bonds4

About 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 110227178) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID110227178
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2c(nc3cc(C4CCCCN4Cc4cccs4)[nH]n3c2=O)C1
InChIInChI=1S/C22H27N5O2S/c1-2-21(28)26-10-8-16-18(14-26)23-20-12-17(24-27(20)22(16)29)19-7-3-4-9-25(19)13-15-6-5-11-30-15/h5-6,11-12,19,24H,2-4,7-10,13-14H2,1H3
InChIKeyNCPVKOMQBQEPAT-UHFFFAOYSA-N
XLogP3.11
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227179
5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079995
5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 124982212
12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227225
12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227226
12-(2,2-dimethylpropanoyl)-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080220
11-acetyl-5-[1-[(2-methylphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229152
5-[1-(cyclohexylmethyl)pyrrolidin-2-yl]-12-(2-methylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227218
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080455
11-acetyl-5-[(2S)-1-[(2-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083248
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079945
7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681728

Frequently Asked Questions

What is the IUPAC name of 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 110227178) is 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCC(=O)N1CCc2c(nc3cc(C4CCCCN4Cc4cccs4)[nH]n3c2=O)C1.
What is the InChIKey of 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is NCPVKOMQBQEPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-2-21(28)26-10-8-16-18(14-26)23-20-12-17(24-27(20)22(16)29)19-7-3-4-9-25(19)13-15-6-5-11-30-15/h5-6,11-12,19,24H,2-4,7-10,13-14H2,1H3.
What are the key properties of 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 425.56 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 110227178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).