4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C23H28N4O4S2 — CID 155543528

IUPAC4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N1CCCCC1)C3
InChIInChI=1S/C23H28N4O4S2/c1-31-19-8-4-3-7-17(19)9-13-25-16-24-22-21(23(25)28)18-10-14-27(15-20(18)32-22)33(29,30)26-11-5-2-6-12-26/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyKBJFLNHUSYJTSU-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.80
Rot. Bonds6

About 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 155543528) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID155543528
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N1CCCCC1)C3
InChIInChI=1S/C23H28N4O4S2/c1-31-19-8-4-3-7-17(19)9-13-25-16-24-22-21(23(25)28)18-10-14-27(15-20(18)32-22)33(29,30)26-11-5-2-6-12-26/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyKBJFLNHUSYJTSU-UHFFFAOYSA-N
XLogP2.80
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
CID 155524156
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42795648
11-(2,2-diphenylacetyl)-4-[2-(2-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795639
11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794581
tert-butyl 4-[2-(2,3-dimethoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155527693
4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796103
4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795984
11-(benzenesulfonyl)-4-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794588
7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204051
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7215553
tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 155543528) is 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N1CCCCC1)C3.
What is the InChIKey of 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is KBJFLNHUSYJTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-31-19-8-4-3-7-17(19)9-13-25-16-24-22-21(23(25)28)18-10-14-27(15-20(18)32-22)33(29,30)26-11-5-2-6-12-26/h3-4,7-8,16H,2,5-6,9-15H2,1H3.
What are the key properties of 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 488.64 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 155543528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).