N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide

C21H24N4O4S — CID 53006723

IUPACN-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
SMILESO=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2sc3ncccc3c21)NC1CCCC1
InChIInChI=1S/C21H24N4O4S/c26-16(23-13-5-1-2-6-13)12-24-17-15-8-3-9-22-19(15)30-18(17)20(27)25(21(24)28)11-14-7-4-10-29-14/h3,8-9,13-14H,1-2,4-7,10-12H2,(H,23,26)
InChIKeyKQESFPFNOQSDOC-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.01
Rot. Bonds5

About N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide

N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide (PubChem CID 53006723) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
PubChem CID53006723
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
SMILESO=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2sc3ncccc3c21)NC1CCCC1
InChIInChI=1S/C21H24N4O4S/c26-16(23-13-5-1-2-6-13)12-24-17-15-8-3-9-22-19(15)30-18(17)20(27)25(21(24)28)11-14-7-4-10-29-14/h3,8-9,13-14H,1-2,4-7,10-12H2,(H,23,26)
InChIKeyKQESFPFNOQSDOC-UHFFFAOYSA-N
XLogP2.01
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide with MolForge

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Related Compounds

N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
CID 93065903
N-cyclohexyl-2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
CID 93065902
2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(4-methylphenyl)acetamide
CID 53072971
2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53072997
2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 95071784
2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 53072981
2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2-ethoxyphenyl)acetamide
CID 95071746
2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-ethylphenyl)acetamide
CID 95071752
2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-methoxyphenyl)acetamide
CID 95071726
5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 95186479
N-cyclohexyl-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 171688085
5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 98188077

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?
The IUPAC name of N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide (CID 53006723) is N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide is O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2sc3ncccc3c21)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?
The InChIKey is KQESFPFNOQSDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c26-16(23-13-5-1-2-6-13)12-24-17-15-8-3-9-22-19(15)30-18(17)20(27)25(21(24)28)11-14-7-4-10-29-14/h3,8-9,13-14H,1-2,4-7,10-12H2,(H,23,26).
What are the key properties of N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?
N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide is sourced from PubChem (CID 53006723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).