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

C30H35N5O4S — CID 66960505

IUPAC1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4occc4c3=O)Cc3scnc3C)ccc21
InChIInChI=1S/C30H35N5O4S/c1-6-35-23-8-7-21(17-24(23)32(5)28(37)30(3,4)29(35)38)9-12-33(18-26-20(2)31-19-40-26)14-15-34-13-10-25-22(27(34)36)11-16-39-25/h7-8,10-11,13,16-17,19H,6,9,12,14-15,18H2,1-5H3
InChIKeyHZBKUCZCSYIVBO-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.46
Rot. Bonds9

About 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]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-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 66960505) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]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-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione
PubChem CID66960505
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4occc4c3=O)Cc3scnc3C)ccc21
InChIInChI=1S/C30H35N5O4S/c1-6-35-23-8-7-21(17-24(23)32(5)28(37)30(3,4)29(35)38)9-12-33(18-26-20(2)31-19-40-26)14-15-34-13-10-25-22(27(34)36)11-16-39-25/h7-8,10-11,13,16-17,19H,6,9,12,14-15,18H2,1-5H3
InChIKeyHZBKUCZCSYIVBO-UHFFFAOYSA-N
XLogP4.46
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.46
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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Related Compounds

CID 50991474
CID 50991474
CID 50991740
CID 50991740
CID 66959911
CID 66959911
CID 66959939
CID 66959939
CID 66960439
CID 66960439
CID 66960448
CID 66960448
CID 66960475
CID 66960475
CID 66960476
CID 66960476
CID 66960828
CID 66960828
CID 66960860
CID 66960860
CID 66960872
CID 66960872
CID 66960879
CID 66960879

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-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]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-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione (CID 66960505) is 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]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-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]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-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCn3ccc4occc4c3=O)Cc3scnc3C)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is HZBKUCZCSYIVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-6-35-23-8-7-21(17-24(23)32(5)28(37)30(3,4)29(35)38)9-12-33(18-26-20(2)31-19-40-26)14-15-34-13-10-25-22(27(34)36)11-16-39-25/h7-8,10-11,13,16-17,19H,6,9,12,14-15,18H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]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-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 561.71 g/mol, XLogP of 4.46, 9 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-methyl-1,3-thiazol-5-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66960505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).