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

C31H37N5O4S — CID 66960475

IUPAC7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3nc(C)c(C)s3)ccc21
InChIInChI=1S/C31H37N5O4S/c1-8-36-24-10-9-22(16-25(24)33(7)29(38)31(5,6)30(36)39)17-34(18-27-32-20(3)21(4)41-27)13-14-35-12-11-26-23(28(35)37)15-19(2)40-26/h9-12,15-16H,8,13-14,17-18H2,1-7H3
InChIKeyOJVXPTJYUOCXBK-UHFFFAOYSA-N
MW575.74 g/mol
LogP5.03
Rot. Bonds8

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

7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 66960475) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is 7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID66960475
Molecular FormulaC31H37N5O4S
Molecular Weight575.74 g/mol
Exact Mass575.26
IUPAC Name7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3nc(C)c(C)s3)ccc21
InChIInChI=1S/C31H37N5O4S/c1-8-36-24-10-9-22(16-25(24)33(7)29(38)31(5,6)30(36)39)17-34(18-27-32-20(3)21(4)41-27)13-14-35-12-11-26-23(28(35)37)15-19(2)40-26/h9-12,15-16H,8,13-14,17-18H2,1-7H3
InChIKeyOJVXPTJYUOCXBK-UHFFFAOYSA-N
XLogP5.03
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 66960475) is 7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3nc(C)c(C)s3)ccc21.
What is the InChIKey of 7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is OJVXPTJYUOCXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-8-36-24-10-9-22(16-25(24)33(7)29(38)31(5,6)30(36)39)17-34(18-27-32-20(3)21(4)41-27)13-14-35-12-11-26-23(28(35)37)15-19(2)40-26/h9-12,15-16H,8,13-14,17-18H2,1-7H3.
What are the key properties of 7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 575.74 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66960475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).