2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid

C30H35Cl2FN6O3S2 — CID 23030610

About 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid

2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid (PubChem CID 23030610) has the molecular formula C30H35Cl2FN6O3S2 and a molecular weight of 681.69 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid
• PubChem CID: 23030610
• Molecular Formula: C30H35Cl2FN6O3S2
• Molecular Weight: 681.69 g/mol
• Exact Mass: 680.16
• IUPAC Name: 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
• InChI: InChI=1S/C30H35Cl2FN6O3S2/c31-20-16-24(43-18-20)26-29(39-12-10-37(11-13-39)21-4-2-1-3-5-21)44-30(34-26)35-28(42)19-14-22(32)27(23(33)15-19)38-8-6-36(7-9-38)17-25(40)41/h14-16,18,21H,1-13,17H2,(H,40,41)(H,34,35,42)
• InChIKey: NSXAIQGQKUBNAH-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid (CID 23030610) is 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1.

What is the InChIKey of 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid?

The InChIKey is NSXAIQGQKUBNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2FN6O3S2/c31-20-16-24(43-18-20)26-29(39-12-10-37(11-13-39)21-4-2-1-3-5-21)44-30(34-26)35-28(42)19-14-22(32)27(23(33)15-19)38-8-6-36(7-9-38)17-25(40)41/h14-16,18,21H,1-13,17H2,(H,40,41)(H,34,35,42).

What are the key properties of 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid?

2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid has a molecular weight of 681.69 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23030610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).