1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide

C21H28N6O3S — CID 20904678

IUPAC1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide
SMILESCCC(C)n1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(C(N)=O)CC3)nnc12
InChIInChI=1S/C21H28N6O3S/c1-3-13(2)26-20(30)18-15(9-12-31-18)27-16(23-24-21(26)27)5-4-6-17(28)25-10-7-14(8-11-25)19(22)29/h9,12-14H,3-8,10-11H2,1-2H3,(H2,22,29)
InChIKeyYGANZYXFMCOBFA-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.12
Rot. Bonds7

About 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide

1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide (PubChem CID 20904678) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide
PubChem CID20904678
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide
SMILESCCC(C)n1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(C(N)=O)CC3)nnc12
InChIInChI=1S/C21H28N6O3S/c1-3-13(2)26-20(30)18-15(9-12-31-18)27-16(23-24-21(26)27)5-4-6-17(28)25-10-7-14(8-11-25)19(22)29/h9,12-14H,3-8,10-11H2,1-2H3,(H2,22,29)
InChIKeyYGANZYXFMCOBFA-UHFFFAOYSA-N
XLogP2.12
TPSA115.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide (CID 20904678) is 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide is CCC(C)n1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(C(N)=O)CC3)nnc12.
What is the InChIKey of 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide?
The InChIKey is YGANZYXFMCOBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-3-13(2)26-20(30)18-15(9-12-31-18)27-16(23-24-21(26)27)5-4-6-17(28)25-10-7-14(8-11-25)19(22)29/h9,12-14H,3-8,10-11H2,1-2H3,(H2,22,29).
What are the key properties of 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide?
1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-butan-2-yl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 20904678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).