3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide

C25H33N5O2S — CID 70893896

IUPAC3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(N)=O)c2csc(C(C)(C)C)n2)CC1
InChIInChI=1S/C25H33N5O2S/c1-25(2,3)24-28-18(16-33-24)19(15-21(26)31)29-11-6-12-30(14-13-29)23-20(32-4)9-8-17-7-5-10-27-22(17)23/h5,7-10,16,19H,6,11-15H2,1-4H3,(H2,26,31)
InChIKeyGKWFAGUISZUMOE-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.13
Rot. Bonds6

About 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide

3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide (PubChem CID 70893896) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
PubChem CID70893896
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Name3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(N)=O)c2csc(C(C)(C)C)n2)CC1
InChIInChI=1S/C25H33N5O2S/c1-25(2,3)24-28-18(16-33-24)19(15-21(26)31)29-11-6-12-30(14-13-29)23-20(32-4)9-8-17-7-5-10-27-22(17)23/h5,7-10,16,19H,6,11-15H2,1-4H3,(H2,26,31)
InChIKeyGKWFAGUISZUMOE-UHFFFAOYSA-N
XLogP4.13
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide (CID 70893896) is 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide is COc1ccc2cccnc2c1N1CCCN(C(CC(N)=O)c2csc(C(C)(C)C)n2)CC1.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is GKWFAGUISZUMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-25(2,3)24-28-18(16-33-24)19(15-21(26)31)29-11-6-12-30(14-13-29)23-20(32-4)9-8-17-7-5-10-27-22(17)23/h5,7-10,16,19H,6,11-15H2,1-4H3,(H2,26,31).
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide?
3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 467.64 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 70893896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).