tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate

C32H33ClF2N6O4S — CID 157023123

About tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 157023123) has the molecular formula C32H33ClF2N6O4S and a molecular weight of 671.17 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 157023123
• Molecular Formula: C32H33ClF2N6O4S
• Molecular Weight: 671.17 g/mol
• Exact Mass: 670.19
• IUPAC Name: tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2c(C#N)cnc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)nc45)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H33ClF2N6O4S/c1-16-15-40(10-11-41(16)30(43)45-32(5,6)7)26-17(13-36)14-37-24-19(26)12-20(33)22(23(24)35)18-8-9-21(34)27-25(18)38-28(46-27)39-29(42)44-31(2,3)4/h8-9,12,14,16H,10-11,15H2,1-7H3,(H,38,39,42)/t16-/m1/s1
• InChIKey: LHDKFDAHNHSESQ-MRXNPFEDSA-N
• XLogP: 8.11
• TPSA: 120.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.17
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate (CID 157023123) is tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2c(C#N)cnc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)nc45)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is LHDKFDAHNHSESQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C32H33ClF2N6O4S/c1-16-15-40(10-11-41(16)30(43)45-32(5,6)7)26-17(13-36)14-37-24-19(26)12-20(33)22(23(24)35)18-8-9-21(34)27-25(18)38-28(46-27)39-29(42)44-31(2,3)4/h8-9,12,14,16H,10-11,15H2,1-7H3,(H,38,39,42)/t16-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 671.17 g/mol, XLogP of 8.11, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157023123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).