N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C29H34FN7O2S2 — CID 87692772

About N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 87692772) has the molecular formula C29H34FN7O2S2 and a molecular weight of 595.77 g/mol. Its IUPAC name is N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 87692772
• Molecular Formula: C29H34FN7O2S2
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.22
• IUPAC Name: N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cc(C)on5)CCN(C(C)(C)C)CC4)c3F)s2)c1
• InChI: InChI=1S/C29H34FN7O2S2/c1-18-6-10-31-22(14-18)35-27-33-16-23(41-27)40-20-7-11-32-25(24(20)30)26(38)34-17-29(21-15-19(2)39-36-21)8-12-37(13-9-29)28(3,4)5/h6-7,10-11,14-16H,8-9,12-13,17H2,1-5H3,(H,34,38)(H,31,33,35)
• InChIKey: UVCRXIPRJRBCAF-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 109.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 87692772) is N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

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

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

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

The InChIKey is UVCRXIPRJRBCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O2S2/c1-18-6-10-31-22(14-18)35-27-33-16-23(41-27)40-20-7-11-32-25(24(20)30)26(38)34-17-29(21-15-19(2)39-36-21)8-12-37(13-9-29)28(3,4)5/h6-7,10-11,14-16H,8-9,12-13,17H2,1-5H3,(H,34,38)(H,31,33,35).

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

N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 595.77 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-tert-butyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 87692772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).