5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine

C22H27N5O2S — CID 21360586

IUPAC5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine
SMILESCN(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCN(CCc1ccccc1)S2(=O)=O
InChIInChI=1S/C22H27N5O2S/c1-25(2)20-8-9-22-21(14-20)26(16-19-15-23-17-24-19)12-13-27(30(22,28)29)11-10-18-6-4-3-5-7-18/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,23,24)
InChIKeyDSSTZWOIQNWWMH-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.73
Rot. Bonds6

About 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine

5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine (PubChem CID 21360586) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine.

Molecular Properties

Compound Name5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine
PubChem CID21360586
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine
SMILESCN(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCN(CCc1ccccc1)S2(=O)=O
InChIInChI=1S/C22H27N5O2S/c1-25(2)20-8-9-22-21(14-20)26(16-19-15-23-17-24-19)12-13-27(30(22,28)29)11-10-18-6-4-3-5-7-18/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,23,24)
InChIKeyDSSTZWOIQNWWMH-UHFFFAOYSA-N
XLogP2.73
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine?
The IUPAC name of 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) is 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine.
What is the SMILES notation for 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine?
The canonical SMILES for 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine is CN(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCN(CCc1ccccc1)S2(=O)=O.
What is the InChIKey of 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine?
The InChIKey is DSSTZWOIQNWWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-25(2)20-8-9-22-21(14-20)26(16-19-15-23-17-24-19)12-13-27(30(22,28)29)11-10-18-6-4-3-5-7-18/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,23,24).
What are the key properties of 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine?
5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine has a molecular weight of 425.56 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine is sourced from PubChem (CID 21360586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).