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

C29H33N5O4S — CID 70656766

IUPAC1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cncs3)ccc21
InChIInChI=1S/C29H33N5O4S/c1-6-34-23-8-7-20(14-24(23)31(5)27(36)29(3,4)28(34)37)16-32(17-21-15-30-18-39-21)11-12-33-10-9-25-22(26(33)35)13-19(2)38-25/h7-10,13-15,18H,6,11-12,16-17H2,1-5H3
InChIKeyPCGFKPUQBXFYBZ-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.42
Rot. Bonds8

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

1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 70656766) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
PubChem CID70656766
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cncs3)ccc21
InChIInChI=1S/C29H33N5O4S/c1-6-34-23-8-7-20(14-24(23)31(5)27(36)29(3,4)28(34)37)16-32(17-21-15-30-18-39-21)11-12-33-10-9-25-22(26(33)35)13-19(2)38-25/h7-10,13-15,18H,6,11-12,16-17H2,1-5H3
InChIKeyPCGFKPUQBXFYBZ-UHFFFAOYSA-N
XLogP4.42
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(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-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 70656766) is 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(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-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(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-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(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(CCn3ccc4oc(C)cc4c3=O)Cc3cncs3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is PCGFKPUQBXFYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-6-34-23-8-7-20(14-24(23)31(5)27(36)29(3,4)28(34)37)16-32(17-21-15-30-18-39-21)11-12-33-10-9-25-22(26(33)35)13-19(2)38-25/h7-10,13-15,18H,6,11-12,16-17H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 547.68 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).