(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone

C17H23N5O3S2 — CID 25391666

IUPAC(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)CC1
InChIInChI=1S/C17H23N5O3S2/c1-2-27(24,25)22-7-3-11(4-8-22)17(23)21-6-5-12-13(9-21)26-16-14(12)15(18)19-10-20-16/h10-11H,2-9H2,1H3,(H2,18,19,20)
InChIKeyPSUJDRZXIOKNFH-UHFFFAOYSA-N
MW409.54 g/mol
LogP1.22
Rot. Bonds3

About (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone

(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone (PubChem CID 25391666) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone
PubChem CID25391666
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC Name(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)CC1
InChIInChI=1S/C17H23N5O3S2/c1-2-27(24,25)22-7-3-11(4-8-22)17(23)21-6-5-12-13(9-21)26-16-14(12)15(18)19-10-20-16/h10-11H,2-9H2,1H3,(H2,18,19,20)
InChIKeyPSUJDRZXIOKNFH-UHFFFAOYSA-N
XLogP1.22
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one
CID 143991568
(7S)-4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 135240134
1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 25391895
1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
CID 14622389
(1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
CID 123236365
1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003863
(1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
CID 118543105
4-amino-N-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 56666872
3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 91906089
(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
CID 59586930
(E)-1-[3-(4-chloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(methylamino)but-2-en-1-one
CID 143544984
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405

Frequently Asked Questions

What is the IUPAC name of (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone (CID 25391666) is (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone is CCS(=O)(=O)N1CCC(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)CC1.
What is the InChIKey of (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone?
The InChIKey is PSUJDRZXIOKNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-2-27(24,25)22-7-3-11(4-8-22)17(23)21-6-5-12-13(9-21)26-16-14(12)15(18)19-10-20-16/h10-11H,2-9H2,1H3,(H2,18,19,20).
What are the key properties of (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone?
(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone has a molecular weight of 409.54 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 25391666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).