tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate

C30H33FN6O3S — CID 172532371

About tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 172532371) has the molecular formula C30H33FN6O3S and a molecular weight of 576.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate
• PubChem CID: 172532371
• Molecular Formula: C30H33FN6O3S
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.23
• IUPAC Name: tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate
• SMILES: C=C(C)c1csc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C30H33FN6O3S/c1-18(2)22-17-41-25-11-12-32-27(26(22)25)37(20-8-7-13-36(15-20)29(39)40-30(3,4)5)28(38)21-10-9-19(14-23(21)31)24-16-35(6)34-33-24/h9-12,14,16-17,20H,1,7-8,13,15H2,2-6H3/t20-/m1/s1
• InChIKey: XOJCUUUCSPRGIV-HXUWFJFHSA-N
• XLogP: 6.31
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate (CID 172532371) is tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate is C=C(C)c1csc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate?

The InChIKey is XOJCUUUCSPRGIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H33FN6O3S/c1-18(2)22-17-41-25-11-12-32-27(26(22)25)37(20-8-7-13-36(15-20)29(39)40-30(3,4)5)28(38)21-10-9-19(14-23(21)31)24-16-35(6)34-33-24/h9-12,14,16-17,20H,1,7-8,13,15H2,2-6H3/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).