5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine

C20H22N4S — CID 57171520

IUPAC5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine
SMILESc1ccc(CN2CCN(CCc3cnc[nH]3)Sc3ccccc32)cc1
InChIInChI=1S/C20H22N4S/c1-2-6-17(7-3-1)15-23-12-13-24(11-10-18-14-21-16-22-18)25-20-9-5-4-8-19(20)23/h1-9,14,16H,10-13,15H2,(H,21,22)
InChIKeyKHHOVQMEFNGADF-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.98
Rot. Bonds5

About 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine

5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine (PubChem CID 57171520) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine.

Molecular Properties

Compound Name5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine
PubChem CID57171520
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine
SMILESc1ccc(CN2CCN(CCc3cnc[nH]3)Sc3ccccc32)cc1
InChIInChI=1S/C20H22N4S/c1-2-6-17(7-3-1)15-23-12-13-24(11-10-18-14-21-16-22-18)25-20-9-5-4-8-19(20)23/h1-9,14,16H,10-13,15H2,(H,21,22)
InChIKeyKHHOVQMEFNGADF-UHFFFAOYSA-N
XLogP3.98
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine
CID 22991988
(2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol
CID 57038523
1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
CID 56917910
N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide
CID 54226431
3-benzyl-2H-1,3-benzothiazole
CID 5080554
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
3-benzyl-2H-1,3-benzothiazole;hydrobromide
CID 173117012
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
1-benzyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11327520
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597
5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine
CID 21360586
1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane
CID 71447015

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine?
The IUPAC name of 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine (CID 57171520) is 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine.
What is the SMILES notation for 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine?
The canonical SMILES for 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine is c1ccc(CN2CCN(CCc3cnc[nH]3)Sc3ccccc32)cc1.
What is the InChIKey of 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine?
The InChIKey is KHHOVQMEFNGADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-2-6-17(7-3-1)15-23-12-13-24(11-10-18-14-21-16-22-18)25-20-9-5-4-8-19(20)23/h1-9,14,16H,10-13,15H2,(H,21,22).
What are the key properties of 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine?
5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine has a molecular weight of 350.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine is sourced from PubChem (CID 57171520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).