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

C29H37N5O2S — CID 70656533

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCN(CCc3cccnc3)Cc3scnc3C)ccc21
InChIInChI=1S/C29H37N5O2S/c1-6-34-24-12-11-22(17-25(24)32(5)27(35)29(3,4)28(34)36)10-8-15-33(19-26-21(2)31-20-37-26)16-13-23-9-7-14-30-18-23/h7,9,11-12,14,17-18,20H,6,8,10,13,15-16,19H2,1-5H3
InChIKeyPKEPXVZORWBPGP-UHFFFAOYSA-N
MW519.72 g/mol
LogP4.88
Rot. Bonds10

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

1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 70656533) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione
PubChem CID70656533
Molecular FormulaC29H37N5O2S
Molecular Weight519.72 g/mol
Exact Mass519.27
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCN(CCc3cccnc3)Cc3scnc3C)ccc21
InChIInChI=1S/C29H37N5O2S/c1-6-34-24-12-11-22(17-25(24)32(5)27(35)29(3,4)28(34)36)10-8-15-33(19-26-21(2)31-20-37-26)16-13-23-9-7-14-30-18-23/h7,9,11-12,14,17-18,20H,6,8,10,13,15-16,19H2,1-5H3
InChIKeyPKEPXVZORWBPGP-UHFFFAOYSA-N
XLogP4.88
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.72
LogP ≤ 54.88
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-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione (CID 70656533) is 1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCN(CCc3cccnc3)Cc3scnc3C)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is PKEPXVZORWBPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-6-34-24-12-11-22(17-25(24)32(5)27(35)29(3,4)28(34)36)10-8-15-33(19-26-21(2)31-20-37-26)16-13-23-9-7-14-30-18-23/h7,9,11-12,14,17-18,20H,6,8,10,13,15-16,19H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 519.72 g/mol, XLogP of 4.88, 10 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-[3-[(4-methyl-1,3-thiazol-5-yl)methyl-(2-pyridin-3-ylethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).