tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate

C30H34FN7O4S2 — CID 59321417

About tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate (PubChem CID 59321417) has the molecular formula C30H34FN7O4S2 and a molecular weight of 639.78 g/mol. Its IUPAC name is tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate
• PubChem CID: 59321417
• Molecular Formula: C30H34FN7O4S2
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.21
• IUPAC Name: tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate
• SMILES: Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cc(C)on5)CCN(C(=O)OC(C)(C)C)CC4)c3F)s2)c1
• InChI: InChI=1S/C30H34FN7O4S2/c1-18-6-10-32-22(14-18)36-27-34-16-23(44-27)43-20-7-11-33-25(24(20)31)26(39)35-17-30(21-15-19(2)42-37-21)8-12-38(13-9-30)28(40)41-29(3,4)5/h6-7,10-11,14-16H,8-9,12-13,17H2,1-5H3,(H,35,39)(H,32,34,36)
• InChIKey: AIHFAJBHIDBGPQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 135.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate (CID 59321417) is tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cc(C)on5)CCN(C(=O)OC(C)(C)C)CC4)c3F)s2)c1.

What is the InChIKey of tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate?

The InChIKey is AIHFAJBHIDBGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O4S2/c1-18-6-10-32-22(14-18)36-27-34-16-23(44-27)43-20-7-11-33-25(24(20)31)26(39)35-17-30(21-15-19(2)42-37-21)8-12-38(13-9-30)28(40)41-29(3,4)5/h6-7,10-11,14-16H,8-9,12-13,17H2,1-5H3,(H,35,39)(H,32,34,36).

What are the key properties of tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate?

tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate has a molecular weight of 639.78 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59321417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).