3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C28H32Cl2FN5O2S — CID 172571227

About 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 172571227) has the molecular formula C28H32Cl2FN5O2S and a molecular weight of 592.57 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 172571227
• Molecular Formula: C28H32Cl2FN5O2S
• Molecular Weight: 592.57 g/mol
• Exact Mass: 591.16
• IUPAC Name: 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: C[C@H](Nc1c(F)ccc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)sc12)c1ncc(Cl)cc1Cl
• InChI: InChI=1S/C28H32Cl2FN5O2S/c1-15(23-20(30)8-18(29)11-32-23)33-24-21(31)5-6-22-25(24)39-27(34-22)36-13-17(14-36)16-4-3-7-35(12-16)19-9-28(2,10-19)26(37)38/h5-6,8,11,15-17,19,33H,3-4,7,9-10,12-14H2,1-2H3,(H,37,38)/t15-,16-,19?,28?/m0/s1
• InChIKey: OYRCTKRPJJDMRA-MMKKXLPQSA-N
• XLogP: 6.71
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 172571227) is 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is C[C@H](Nc1c(F)ccc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)sc12)c1ncc(Cl)cc1Cl.

What is the InChIKey of 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is OYRCTKRPJJDMRA-MMKKXLPQSA-N. The full InChI is InChI=1S/C28H32Cl2FN5O2S/c1-15(23-20(30)8-18(29)11-32-23)33-24-21(31)5-6-22-25(24)39-27(34-22)36-13-17(14-36)16-4-3-7-35(12-16)19-9-28(2,10-19)26(37)38/h5-6,8,11,15-17,19,33H,3-4,7,9-10,12-14H2,1-2H3,(H,37,38)/t15-,16-,19?,28?/m0/s1.

What are the key properties of 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 592.57 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[1-[7-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 172571227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).