1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione

C26H31N5O2S — CID 70657230

IUPAC1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)Cc3cncs3)ccc21
InChIInChI=1S/C26H31N5O2S/c1-5-31-22-9-8-20(13-23(22)29(4)24(32)26(2,3)25(31)33)16-30(17-21-15-28-18-34-21)12-10-19-7-6-11-27-14-19/h6-9,11,13-15,18H,5,10,12,16-17H2,1-4H3
InChIKeyACLQINPHLKPGKX-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.14
Rot. Bonds8

About 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 70657230) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
PubChem CID70657230
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)Cc3cncs3)ccc21
InChIInChI=1S/C26H31N5O2S/c1-5-31-22-9-8-20(13-23(22)29(4)24(32)26(2,3)25(31)33)16-30(17-21-15-28-18-34-21)12-10-19-7-6-11-27-14-19/h6-9,11,13-15,18H,5,10,12,16-17H2,1-4H3
InChIKeyACLQINPHLKPGKX-UHFFFAOYSA-N
XLogP4.14
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 70657230) is 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)Cc3cncs3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is ACLQINPHLKPGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-5-31-22-9-8-20(13-23(22)29(4)24(32)26(2,3)25(31)33)16-30(17-21-15-28-18-34-21)12-10-19-7-6-11-27-14-19/h6-9,11,13-15,18H,5,10,12,16-17H2,1-4H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 477.63 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[[2-pyridin-3-ylethyl(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70657230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).