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

C28H31N5O4S — CID 66960448

IUPAC1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3cscn3)ccc21
InChIInChI=1S/C28H31N5O4S/c1-5-33-22-7-6-19(14-23(22)30(4)26(35)28(2,3)27(33)36)15-31(16-20-17-38-18-29-20)11-12-32-10-8-24-21(25(32)34)9-13-37-24/h6-10,13-14,17-18H,5,11-12,15-16H2,1-4H3
InChIKeyKMZAQNPWSMXRFD-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.11
Rot. Bonds8

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

1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 66960448) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
PubChem CID66960448
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3cscn3)ccc21
InChIInChI=1S/C28H31N5O4S/c1-5-33-22-7-6-19(14-23(22)30(4)26(35)28(2,3)27(33)36)15-31(16-20-17-38-18-29-20)11-12-32-10-8-24-21(25(32)34)9-13-37-24/h6-10,13-14,17-18H,5,11-12,15-16H2,1-4H3
InChIKeyKMZAQNPWSMXRFD-UHFFFAOYSA-N
XLogP4.11
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.11
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-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 66960448) is 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3cscn3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is KMZAQNPWSMXRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-5-33-22-7-6-19(14-23(22)30(4)26(35)28(2,3)27(33)36)15-31(16-20-17-38-18-29-20)11-12-32-10-8-24-21(25(32)34)9-13-37-24/h6-10,13-14,17-18H,5,11-12,15-16H2,1-4H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 533.65 g/mol, XLogP of 4.11, 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-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66960448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).