4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide

C24H32N8O4S2 — CID 164852543

About 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide

4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide (PubChem CID 164852543) has the molecular formula C24H32N8O4S2 and a molecular weight of 560.71 g/mol. Its IUPAC name is 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide
• PubChem CID: 164852543
• Molecular Formula: C24H32N8O4S2
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.20
• IUPAC Name: 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide
• SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C(=O)N(C)C)cccc34)CC2)s1
• InChI: InChI=1S/C24H32N8O4S2/c1-15(27-21-18-7-6-8-19(22(34)30(4)5)20(18)25-14-26-21)13-31-9-11-32(12-10-31)38(35,36)23-16(2)28-24(37-23)29-17(3)33/h6-8,14-15H,9-13H2,1-5H3,(H,25,26,27)(H,28,29,33)/t15-/m0/s1
• InChIKey: ZAHIJUVUNBVICX-HNNXBMFYSA-N
• XLogP: 1.86
• TPSA: 140.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide?

The IUPAC name of 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide (CID 164852543) is 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide.

What is the SMILES notation for 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide?

The canonical SMILES for 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C(=O)N(C)C)cccc34)CC2)s1.

What is the InChIKey of 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide?

The InChIKey is ZAHIJUVUNBVICX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32N8O4S2/c1-15(27-21-18-7-6-8-19(22(34)30(4)5)20(18)25-14-26-21)13-31-9-11-32(12-10-31)38(35,36)23-16(2)28-24(37-23)29-17(3)33/h6-8,14-15H,9-13H2,1-5H3,(H,25,26,27)(H,28,29,33)/t15-/m0/s1.

What are the key properties of 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide?

4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide has a molecular weight of 560.71 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide is sourced from PubChem (CID 164852543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).