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

C20H17Cl2FN4O3S2 — CID 23117205

IUPAC2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cc2Cl)CC1
InChIInChI=1S/C20H17Cl2FN4O3S2/c21-12-7-16(31-9-12)15-10-32-20(24-15)25-19(30)11-5-13(22)18(14(23)6-11)27-3-1-26(2-4-27)8-17(28)29/h5-7,9-10H,1-4,8H2,(H,28,29)(H,24,25,30)
InChIKeyOZDQXDRKQCUVIQ-UHFFFAOYSA-N
MW515.42 g/mol
LogP4.78
Rot. Bonds6

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

2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid (PubChem CID 23117205) has the molecular formula C20H17Cl2FN4O3S2 and a molecular weight of 515.42 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid
PubChem CID23117205
Molecular FormulaC20H17Cl2FN4O3S2
Molecular Weight515.42 g/mol
Exact Mass514.01
IUPAC Name2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cc2Cl)CC1
InChIInChI=1S/C20H17Cl2FN4O3S2/c21-12-7-16(31-9-12)15-10-32-20(24-15)25-19(30)11-5-13(22)18(14(23)6-11)27-3-1-26(2-4-27)8-17(28)29/h5-7,9-10H,1-4,8H2,(H,28,29)(H,24,25,30)
InChIKeyOZDQXDRKQCUVIQ-UHFFFAOYSA-N
XLogP4.78
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-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)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid (CID 23117205) is 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-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)-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)-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)cs3)cc2Cl)CC1.
What is the InChIKey of 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid?
The InChIKey is OZDQXDRKQCUVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O3S2/c21-12-7-16(31-9-12)15-10-32-20(24-15)25-19(30)11-5-13(22)18(14(23)6-11)27-3-1-26(2-4-27)8-17(28)29/h5-7,9-10H,1-4,8H2,(H,28,29)(H,24,25,30).
What are the key properties of 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid?
2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid has a molecular weight of 515.42 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23117205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).