N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide

C24H30N4O2S — CID 18224840

About N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide

N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide (PubChem CID 18224840) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 18224840
• Molecular Formula: C24H30N4O2S
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.21
• IUPAC Name: N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide
• SMILES: CC(Nc1ccc(NC(=O)C(C)(C)C)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2
• InChI: InChI=1S/C24H30N4O2S/c1-15(26-16-10-12-17(13-11-16)27-23(30)24(2,3)4)21(29)28-22-19(14-25)18-8-6-5-7-9-20(18)31-22/h10-13,15,26H,5-9H2,1-4H3,(H,27,30)(H,28,29)
• InChIKey: QHWCMPRWCAHVFA-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide (CID 18224840) is N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide is CC(Nc1ccc(NC(=O)C(C)(C)C)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2.

What is the InChIKey of N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide?

The InChIKey is QHWCMPRWCAHVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-15(26-16-10-12-17(13-11-16)27-23(30)24(2,3)4)21(29)28-22-19(14-25)18-8-6-5-7-9-20(18)31-22/h10-13,15,26H,5-9H2,1-4H3,(H,27,30)(H,28,29).

What are the key properties of N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide?

N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide has a molecular weight of 438.60 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18224840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).