5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide

C23H26N4O2S — CID 21360593

IUPAC5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)c2cc3c(cc2N(Cc2cnc[nH]2)CCN1CCc1ccccc1)CCC3
InChIInChI=1S/C23H26N4O2S/c28-30(29)23-14-20-8-4-7-19(20)13-22(23)26(16-21-15-24-17-25-21)11-12-27(30)10-9-18-5-2-1-3-6-18/h1-3,5-6,13-15,17H,4,7-12,16H2,(H,24,25)
InChIKeyJGDSNEDFYLGMSV-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.15
Rot. Bonds5

About 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide

5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide (PubChem CID 21360593) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide
PubChem CID21360593
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)c2cc3c(cc2N(Cc2cnc[nH]2)CCN1CCc1ccccc1)CCC3
InChIInChI=1S/C23H26N4O2S/c28-30(29)23-14-20-8-4-7-19(20)13-22(23)26(16-21-15-24-17-25-21)11-12-27(30)10-9-18-5-2-1-3-6-18/h1-3,5-6,13-15,17H,4,7-12,16H2,(H,24,25)
InChIKeyJGDSNEDFYLGMSV-UHFFFAOYSA-N
XLogP3.15
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide?
The IUPAC name of 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide (CID 21360593) is 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide?
The canonical SMILES for 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide is O=S1(=O)c2cc3c(cc2N(Cc2cnc[nH]2)CCN1CCc1ccccc1)CCC3.
What is the InChIKey of 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide?
The InChIKey is JGDSNEDFYLGMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c28-30(29)23-14-20-8-4-7-19(20)13-22(23)26(16-21-15-24-17-25-21)11-12-27(30)10-9-18-5-2-1-3-6-18/h1-3,5-6,13-15,17H,4,7-12,16H2,(H,24,25).
What are the key properties of 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide?
5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide has a molecular weight of 422.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 21360593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).