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

C27H33N5O2S — CID 70656265

IUPAC1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)Cc3nc(C)cs3)ccc21
InChIInChI=1S/C27H33N5O2S/c1-6-32-22-10-9-21(14-23(22)30(5)25(33)27(3,4)26(32)34)16-31(17-24-29-19(2)18-35-24)13-11-20-8-7-12-28-15-20/h7-10,12,14-15,18H,6,11,13,16-17H2,1-5H3
InChIKeyLHRUUXJMYKQAJW-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.45
Rot. Bonds8

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

1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 70656265) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
PubChem CID70656265
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)Cc3nc(C)cs3)ccc21
InChIInChI=1S/C27H33N5O2S/c1-6-32-22-10-9-21(14-23(22)30(5)25(33)27(3,4)26(32)34)16-31(17-24-29-19(2)18-35-24)13-11-20-8-7-12-28-15-20/h7-10,12,14-15,18H,6,11,13,16-17H2,1-5H3
InChIKeyLHRUUXJMYKQAJW-UHFFFAOYSA-N
XLogP4.45
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.45
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-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 70656265) is 1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)Cc3nc(C)cs3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is LHRUUXJMYKQAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-6-32-22-10-9-21(14-23(22)30(5)25(33)27(3,4)26(32)34)16-31(17-24-29-19(2)18-35-24)13-11-20-8-7-12-28-15-20/h7-10,12,14-15,18H,6,11,13,16-17H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 491.66 g/mol, XLogP of 4.45, 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-[[(4-methyl-1,3-thiazol-2-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).