4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

C27H27ClFN5O3S — CID 4250046

About 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 4250046) has the molecular formula C27H27ClFN5O3S and a molecular weight of 556.06 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4250046
• Molecular Formula: C27H27ClFN5O3S
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.15
• IUPAC Name: 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• SMILES: O=C(CN(C(=O)c1ccc(Cl)cc1)C1CC1)Nc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1
• InChI: InChI=1S/C27H27ClFN5O3S/c28-19-7-5-18(6-8-19)26(37)34(21-9-10-21)16-24(35)31-27-30-20(17-38-27)15-25(36)33-13-11-32(12-14-33)23-4-2-1-3-22(23)29/h1-8,17,21H,9-16H2,(H,30,31,35)
• InChIKey: KPFJEYLLGCLEMZ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 4250046) is 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is O=C(CN(C(=O)c1ccc(Cl)cc1)C1CC1)Nc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1.

What is the InChIKey of 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The InChIKey is KPFJEYLLGCLEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3S/c28-19-7-5-18(6-8-19)26(37)34(21-9-10-21)16-24(35)31-27-30-20(17-38-27)15-25(36)33-13-11-32(12-14-33)23-4-2-1-3-22(23)29/h1-8,17,21H,9-16H2,(H,30,31,35).

What are the key properties of 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 556.06 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4250046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).