N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C25H30F2N4O4S2 — CID 169218594

About N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 169218594) has the molecular formula C25H30F2N4O4S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• PubChem CID: 169218594
• Molecular Formula: C25H30F2N4O4S2
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.17
• IUPAC Name: N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• SMILES: CO[C@H](C)c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCS(=O)(=O)CC3)cc2)cnc2sc(C)nc12
• InChI: InChI=1S/C25H30F2N4O4S2/c1-14(35-4)20-19(13-28-24-21(20)29-15(2)36-24)30-18-7-5-16(6-8-18)22(23(26)27)31(3)25(32)17-9-11-37(33,34)12-10-17/h5-8,13-14,17,22-23,30H,9-12H2,1-4H3/t14-,22+/m1/s1
• InChIKey: KRRMPWOUOGBQSJ-PEBXRYMYSA-N
• XLogP: 5.04
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The IUPAC name of N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 169218594) is N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

What is the SMILES notation for N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The canonical SMILES for N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CO[C@H](C)c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCS(=O)(=O)CC3)cc2)cnc2sc(C)nc12.

What is the InChIKey of N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The InChIKey is KRRMPWOUOGBQSJ-PEBXRYMYSA-N. The full InChI is InChI=1S/C25H30F2N4O4S2/c1-14(35-4)20-19(13-28-24-21(20)29-15(2)36-24)30-18-7-5-16(6-8-18)22(23(26)27)31(3)25(32)17-9-11-37(33,34)12-10-17/h5-8,13-14,17,22-23,30H,9-12H2,1-4H3/t14-,22+/m1/s1.

What are the key properties of N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 552.67 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,2-difluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 169218594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).