8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine

C22H26BrN5S — CID 22991988

IUPAC8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine
SMILESCN(C)c1cc2c(cc1Br)SN(CCc1ccccc1)CCN2Cc1cnc[nH]1
InChIInChI=1S/C22H26BrN5S/c1-26(2)20-13-21-22(12-19(20)23)29-28(9-8-17-6-4-3-5-7-17)11-10-27(21)15-18-14-24-16-25-18/h3-7,12-14,16H,8-11,15H2,1-2H3,(H,24,25)
InChIKeyNLGBGQICXHKWEY-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.81
Rot. Bonds6

About 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine

8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine (PubChem CID 22991988) has the molecular formula C22H26BrN5S and a molecular weight of 472.46 g/mol. Its IUPAC name is 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine.

Molecular Properties

Compound Name8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine
PubChem CID22991988
Molecular FormulaC22H26BrN5S
Molecular Weight472.46 g/mol
Exact Mass471.11
IUPAC Name8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine
SMILESCN(C)c1cc2c(cc1Br)SN(CCc1ccccc1)CCN2Cc1cnc[nH]1
InChIInChI=1S/C22H26BrN5S/c1-26(2)20-13-21-22(12-19(20)23)29-28(9-8-17-6-4-3-5-7-17)11-10-27(21)15-18-14-24-16-25-18/h3-7,12-14,16H,8-11,15H2,1-2H3,(H,24,25)
InChIKeyNLGBGQICXHKWEY-UHFFFAOYSA-N
XLogP4.81
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine?
The IUPAC name of 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine (CID 22991988) is 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine.
What is the SMILES notation for 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine?
The canonical SMILES for 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine is CN(C)c1cc2c(cc1Br)SN(CCc1ccccc1)CCN2Cc1cnc[nH]1.
What is the InChIKey of 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine?
The InChIKey is NLGBGQICXHKWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5S/c1-26(2)20-13-21-22(12-19(20)23)29-28(9-8-17-6-4-3-5-7-17)11-10-27(21)15-18-14-24-16-25-18/h3-7,12-14,16H,8-11,15H2,1-2H3,(H,24,25).
What are the key properties of 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine?
8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine has a molecular weight of 472.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-7-amine is sourced from PubChem (CID 22991988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).