2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid

C32H38Cl2N6O3S2 — CID 87519973

About 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid

2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 87519973) has the molecular formula C32H38Cl2N6O3S2 and a molecular weight of 689.74 g/mol. Its IUPAC name is 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid
• PubChem CID: 87519973
• Molecular Formula: C32H38Cl2N6O3S2
• Molecular Weight: 689.74 g/mol
• Exact Mass: 688.18
• IUPAC Name: 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid
• SMILES: O=C(O)CC1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(SCl)c4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
• InChI: InChI=1S/C32H38Cl2N6O3S2/c33-26-19-23(20-35-29(26)39-11-9-21(10-12-39)17-27(41)42)30(43)37-32-36-28(22-5-4-8-25(18-22)45-34)31(44-32)40-15-13-38(14-16-40)24-6-2-1-3-7-24/h4-5,8,18-21,24H,1-3,6-7,9-17H2,(H,41,42)(H,36,37,43)
• InChIKey: HRRYRYLKTKYHGS-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.74
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid (CID 87519973) is 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(SCl)c4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1.

What is the InChIKey of 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid?

The InChIKey is HRRYRYLKTKYHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N6O3S2/c33-26-19-23(20-35-29(26)39-11-9-21(10-12-39)17-27(41)42)30(43)37-32-36-28(22-5-4-8-25(18-22)45-34)31(44-32)40-15-13-38(14-16-40)24-6-2-1-3-7-24/h4-5,8,18-21,24H,1-3,6-7,9-17H2,(H,41,42)(H,36,37,43).

What are the key properties of 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid?

2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 689.74 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-chloro-5-[[4-(3-chlorosulfanylphenyl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 87519973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).