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

C26H28FN7O2S2 — CID 59321386

IUPAC3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cc(C)on5)CCN(C)CC4)c3F)s2)c1
InChIInChI=1S/C26H28FN7O2S2/c1-16-4-8-28-20(12-16)32-25-30-14-21(38-25)37-18-5-9-29-23(22(18)27)24(35)31-15-26(6-10-34(3)11-7-26)19-13-17(2)36-33-19/h4-5,8-9,12-14H,6-7,10-11,15H2,1-3H3,(H,31,35)(H,28,30,32)
InChIKeyNGXUWHYTKHYYFL-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.97
Rot. Bonds8

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

3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 59321386) has the molecular formula C26H28FN7O2S2 and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID59321386
Molecular FormulaC26H28FN7O2S2
Molecular Weight553.69 g/mol
Exact Mass553.17
IUPAC Name3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cc(C)on5)CCN(C)CC4)c3F)s2)c1
InChIInChI=1S/C26H28FN7O2S2/c1-16-4-8-28-20(12-16)32-25-30-14-21(38-25)37-18-5-9-29-23(22(18)27)24(35)31-15-26(6-10-34(3)11-7-26)19-13-17(2)36-33-19/h4-5,8-9,12-14H,6-7,10-11,15H2,1-3H3,(H,31,35)(H,28,30,32)
InChIKeyNGXUWHYTKHYYFL-UHFFFAOYSA-N
XLogP4.97
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59321386) is 3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-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)CC4)c3F)s2)c1.
What is the InChIKey of 3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is NGXUWHYTKHYYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2S2/c1-16-4-8-28-20(12-16)32-25-30-14-21(38-25)37-18-5-9-29-23(22(18)27)24(35)31-15-26(6-10-34(3)11-7-26)19-13-17(2)36-33-19/h4-5,8-9,12-14H,6-7,10-11,15H2,1-3H3,(H,31,35)(H,28,30,32).
What are the key properties of 3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 553.69 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-methyl-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 59321386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).