(2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol

C20H22N4OS — CID 57038523

IUPAC(2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol
SMILESOC[C@H](c1ccccc1)N1CCN(Cc2cnc[nH]2)Sc2ccccc21
InChIInChI=1S/C20H22N4OS/c25-14-19(16-6-2-1-3-7-16)24-11-10-23(13-17-12-21-15-22-17)26-20-9-5-4-8-18(20)24/h1-9,12,15,19,25H,10-11,13-14H2,(H,21,22)/t19-/m1/s1
InChIKeyGFEDPWOMLXVOFO-LJQANCHMSA-N
MW366.49 g/mol
LogP3.47
Rot. Bonds5

About (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol

(2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol (PubChem CID 57038523) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol
PubChem CID57038523
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name(2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol
SMILESOC[C@H](c1ccccc1)N1CCN(Cc2cnc[nH]2)Sc2ccccc21
InChIInChI=1S/C20H22N4OS/c25-14-19(16-6-2-1-3-7-16)24-11-10-23(13-17-12-21-15-22-17)26-20-9-5-4-8-18(20)24/h1-9,12,15,19,25H,10-11,13-14H2,(H,21,22)/t19-/m1/s1
InChIKeyGFEDPWOMLXVOFO-LJQANCHMSA-N
XLogP3.47
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol?
The IUPAC name of (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol (CID 57038523) is (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol?
The canonical SMILES for (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol is OC[C@H](c1ccccc1)N1CCN(Cc2cnc[nH]2)Sc2ccccc21.
What is the InChIKey of (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol?
The InChIKey is GFEDPWOMLXVOFO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N4OS/c25-14-19(16-6-2-1-3-7-16)24-11-10-23(13-17-12-21-15-22-17)26-20-9-5-4-8-18(20)24/h1-9,12,15,19,25H,10-11,13-14H2,(H,21,22)/t19-/m1/s1.
What are the key properties of (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol?
(2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol has a molecular weight of 366.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-5-yl]-2-phenylethanol is sourced from PubChem (CID 57038523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).