N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide

C23H26ClN5O4S — CID 1023826

About N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide

N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide (PubChem CID 1023826) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide
• PubChem CID: 1023826
• Molecular Formula: C23H26ClN5O4S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide
• SMILES: CC(=O)N1CCN(C(=O)Cc2csc(NC(=O)CN(C(=O)c3ccc(Cl)cc3)C3CC3)n2)CC1
• InChI: InChI=1S/C23H26ClN5O4S/c1-15(30)27-8-10-28(11-9-27)21(32)12-18-14-34-23(25-18)26-20(31)13-29(19-6-7-19)22(33)16-2-4-17(24)5-3-16/h2-5,14,19H,6-13H2,1H3,(H,25,26,31)
• InChIKey: PSRNXIOCDMJLBO-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide?

The IUPAC name of N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide (CID 1023826) is N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide.

What is the SMILES notation for N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide?

The canonical SMILES for N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide is CC(=O)N1CCN(C(=O)Cc2csc(NC(=O)CN(C(=O)c3ccc(Cl)cc3)C3CC3)n2)CC1.

What is the InChIKey of N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide?

The InChIKey is PSRNXIOCDMJLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-15(30)27-8-10-28(11-9-27)21(32)12-18-14-34-23(25-18)26-20(31)13-29(19-6-7-19)22(33)16-2-4-17(24)5-3-16/h2-5,14,19H,6-13H2,1H3,(H,25,26,31).

What are the key properties of N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide?

N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide has a molecular weight of 504.01 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide is sourced from PubChem (CID 1023826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).