2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone

C31H31N5O3S — CID 147943313

IUPAC2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESO=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3nncn3CC3CCOCC3)n1)CC2
InChIInChI=1S/C31H31N5O3S/c37-27(16-20-8-9-20)28-17-22-10-13-36(26-7-2-1-4-23(26)29(22)40-28)31(38)25-6-3-5-24(33-25)30-34-32-19-35(30)18-21-11-14-39-15-12-21/h1-7,17,19-21H,8-16,18H2
InChIKeyIMEIJJRINBCTDY-UHFFFAOYSA-N
MW553.69 g/mol
LogP5.68
Rot. Bonds7

About 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone

2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone (PubChem CID 147943313) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
PubChem CID147943313
Molecular FormulaC31H31N5O3S
Molecular Weight553.69 g/mol
Exact Mass553.21
IUPAC Name2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
SMILESO=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3nncn3CC3CCOCC3)n1)CC2
InChIInChI=1S/C31H31N5O3S/c37-27(16-20-8-9-20)28-17-22-10-13-36(26-7-2-1-4-23(26)29(22)40-28)31(38)25-6-3-5-24(33-25)30-34-32-19-35(30)18-21-11-14-39-15-12-21/h1-7,17,19-21H,8-16,18H2
InChIKeyIMEIJJRINBCTDY-UHFFFAOYSA-N
XLogP5.68
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone 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 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone (CID 147943313) is 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is O=C(CC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3nncn3CC3CCOCC3)n1)CC2.
What is the InChIKey of 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
The InChIKey is IMEIJJRINBCTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3S/c37-27(16-20-8-9-20)28-17-22-10-13-36(26-7-2-1-4-23(26)29(22)40-28)31(38)25-6-3-5-24(33-25)30-34-32-19-35(30)18-21-11-14-39-15-12-21/h1-7,17,19-21H,8-16,18H2.
What are the key properties of 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone?
2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone has a molecular weight of 553.69 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[6-[6-[4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone is sourced from PubChem (CID 147943313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).