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

C28H35N5O2S — CID 70657017

IUPAC1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCc3cccnc3)Cc3scnc3C)ccc21
InChIInChI=1S/C28H35N5O2S/c1-6-33-23-10-9-21(16-24(23)31(5)26(34)28(3,4)27(33)35)11-14-32(18-25-20(2)30-19-36-25)15-12-22-8-7-13-29-17-22/h7-10,13,16-17,19H,6,11-12,14-15,18H2,1-5H3
InChIKeyBJBLQNIBEOKOSM-UHFFFAOYSA-N
MW505.69 g/mol
LogP4.49
Rot. Bonds9

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

1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 70657017) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione
PubChem CID70657017
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCc3cccnc3)Cc3scnc3C)ccc21
InChIInChI=1S/C28H35N5O2S/c1-6-33-23-10-9-21(16-24(23)31(5)26(34)28(3,4)27(33)35)11-14-32(18-25-20(2)30-19-36-25)15-12-22-8-7-13-29-17-22/h7-10,13,16-17,19H,6,11-12,14-15,18H2,1-5H3
InChIKeyBJBLQNIBEOKOSM-UHFFFAOYSA-N
XLogP4.49
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.49
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-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione (CID 70657017) is 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCc3cccnc3)Cc3scnc3C)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is BJBLQNIBEOKOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-6-33-23-10-9-21(16-24(23)31(5)26(34)28(3,4)27(33)35)11-14-32(18-25-20(2)30-19-36-25)15-12-22-8-7-13-29-17-22/h7-10,13,16-17,19H,6,11-12,14-15,18H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 505.69 g/mol, XLogP of 4.49, 9 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-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70657017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).