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

C30H36Cl2N6O3S2 — CID 23030566

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

2-[1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 23030566) has the molecular formula C30H36Cl2N6O3S2 and a molecular weight of 663.70 g/mol. Its IUPAC name is 2-[1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-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-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid
• PubChem CID: 23030566
• Molecular Formula: C30H36Cl2N6O3S2
• Molecular Weight: 663.70 g/mol
• Exact Mass: 662.17
• IUPAC Name: 2-[1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-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(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
• InChI: InChI=1S/C30H36Cl2N6O3S2/c31-21-16-24(42-18-21)26-29(38-12-10-36(11-13-38)22-4-2-1-3-5-22)43-30(34-26)35-28(41)20-15-23(32)27(33-17-20)37-8-6-19(7-9-37)14-25(39)40/h15-19,22H,1-14H2,(H,39,40)(H,34,35,41)
• InChIKey: VETMOQGVQOPOEP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	6.97
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-(4-chlorothiophen-2-yl)-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-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid (CID 23030566) is 2-[1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-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-(4-chlorothiophen-2-yl)-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-(4-chlorothiophen-2-yl)-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(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1.

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

The InChIKey is VETMOQGVQOPOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O3S2/c31-21-16-24(42-18-21)26-29(38-12-10-36(11-13-38)22-4-2-1-3-5-22)43-30(34-26)35-28(41)20-15-23(32)27(33-17-20)37-8-6-19(7-9-37)14-25(39)40/h15-19,22H,1-14H2,(H,39,40)(H,34,35,41).

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

2-[1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 663.70 g/mol, XLogP of 6.97, 8 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-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 23030566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).