tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

C32H38FN5O4S — CID 170717037

About tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 170717037) has the molecular formula C32H38FN5O4S and a molecular weight of 607.75 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
• PubChem CID: 170717037
• Molecular Formula: C32H38FN5O4S
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.26
• IUPAC Name: tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
• SMILES: COc1cc2c(cc1C(=O)N[C@H]1CCCN(C)C1)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3F)cn12
• InChI: InChI=1S/C32H38FN5O4S/c1-32(2,3)42-31(40)37-13-7-9-25(37)19-10-11-21(23(33)14-19)24-18-38-26-16-27(41-5)22(15-28(26)43-30(38)35-24)29(39)34-20-8-6-12-36(4)17-20/h10-11,14-16,18,20,25H,6-9,12-13,17H2,1-5H3,(H,34,39)/t20-,25?/m0/s1
• InChIKey: DJQVWHVTUGEVDW-JINQPTGOSA-N
• XLogP: 6.26
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (CID 170717037) is tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is COc1cc2c(cc1C(=O)N[C@H]1CCCN(C)C1)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3F)cn12.

What is the InChIKey of tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

The InChIKey is DJQVWHVTUGEVDW-JINQPTGOSA-N. The full InChI is InChI=1S/C32H38FN5O4S/c1-32(2,3)42-31(40)37-13-7-9-25(37)19-10-11-21(23(33)14-19)24-18-38-26-16-27(41-5)22(15-28(26)43-30(38)35-24)29(39)34-20-8-6-12-36(4)17-20/h10-11,14-16,18,20,25H,6-9,12-13,17H2,1-5H3,(H,34,39)/t20-,25?/m0/s1.

What are the key properties of tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 607.75 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170717037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).