3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine

C20H20N4S — CID 70197636

IUPAC3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine
SMILESC1=Nc2ccccc2SN(CCc2ccccc2)C1Cc1cnc[nH]1
InChIInChI=1S/C20H20N4S/c1-2-6-16(7-3-1)10-11-24-18(12-17-13-21-15-23-17)14-22-19-8-4-5-9-20(19)25-24/h1-9,13-15,18H,10-12H2,(H,21,23)
InChIKeyRIWRLSRLIYFIRR-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.29
Rot. Bonds5

About 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine

3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine (PubChem CID 70197636) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine
PubChem CID70197636
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine
SMILESC1=Nc2ccccc2SN(CCc2ccccc2)C1Cc1cnc[nH]1
InChIInChI=1S/C20H20N4S/c1-2-6-16(7-3-1)10-11-24-18(12-17-13-21-15-23-17)14-22-19-8-4-5-9-20(19)25-24/h1-9,13-15,18H,10-12H2,(H,21,23)
InChIKeyRIWRLSRLIYFIRR-UHFFFAOYSA-N
XLogP4.29
TPSA44.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.29
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

N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide
CID 54226431
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine
CID 57171520
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597
1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
CID 56917910
1-benzyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11327520
5-[3-(3-phenylpropylsulfinyl)propyl]-1H-imidazole
CID 10850088
2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine
CID 54394759
4-benzyl-1-(1H-imidazol-5-ylmethyl)piperidine
CID 141030931
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbutan-1-amine
CID 10377137
8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine
CID 22991988
3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084269

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine?
The IUPAC name of 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine (CID 70197636) is 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine?
The canonical SMILES for 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine is C1=Nc2ccccc2SN(CCc2ccccc2)C1Cc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine?
The InChIKey is RIWRLSRLIYFIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-2-6-16(7-3-1)10-11-24-18(12-17-13-21-15-23-17)14-22-19-8-4-5-9-20(19)25-24/h1-9,13-15,18H,10-12H2,(H,21,23).
What are the key properties of 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine?
3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine has a molecular weight of 348.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3H-1,2,5-benzothiadiazepine is sourced from PubChem (CID 70197636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).