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

C25H29F3N4O4S2 — CID 169218639

IUPACN-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C25H29F3N4O4S2/c1-14(36-4)20-19(13-29-23-21(20)30-15(2)37-23)31-18-7-5-16(6-8-18)22(25(26,27)28)32(3)24(33)17-9-11-38(34,35)12-10-17/h5-8,13-14,17,22,31H,9-12H2,1-4H3/t14-,22-/m0/s1
InChIKeyMLEQTDCLDZZLLW-FPTDNZKUSA-N
MW570.66 g/mol
LogP5.34
Rot. Bonds7

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

N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide (PubChem CID 169218639) has the molecular formula C25H29F3N4O4S2 and a molecular weight of 570.66 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide
PubChem CID169218639
Molecular FormulaC25H29F3N4O4S2
Molecular Weight570.66 g/mol
Exact Mass570.16
IUPAC NameN-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C25H29F3N4O4S2/c1-14(36-4)20-19(13-29-23-21(20)30-15(2)37-23)31-18-7-5-16(6-8-18)22(25(26,27)28)32(3)24(33)17-9-11-38(34,35)12-10-17/h5-8,13-14,17,22,31H,9-12H2,1-4H3/t14-,22-/m0/s1
InChIKeyMLEQTDCLDZZLLW-FPTDNZKUSA-N
XLogP5.34
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide with MolForge

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Related Compounds

US20230312601, Example 18
CID 169218506
US20230312601, Example 39
CID 169218516
US20230312601, Example 5
CID 169218562
US20230312601, Example 8
CID 169218587
US20230312601, Example 27
CID 169218588
US20230312601, Example 15
CID 169218590
US20230312601, Example 22
CID 169218593
US20230312601, Example 12
CID 169218594
US20230312601, Example 31
CID 169218600
US20230312601, Example 3
CID 169218613
US20230312601, Example 17
CID 169218505
US20230312601, Example 37
CID 169218521

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide?
The IUPAC name of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide (CID 169218639) is N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide.
What is the SMILES notation for N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide?
The canonical SMILES for N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide is CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12.
What is the InChIKey of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide?
The InChIKey is MLEQTDCLDZZLLW-FPTDNZKUSA-N. The full InChI is InChI=1S/C25H29F3N4O4S2/c1-14(36-4)20-19(13-29-23-21(20)30-15(2)37-23)31-18-7-5-16(6-8-18)22(25(26,27)28)32(3)24(33)17-9-11-38(34,35)12-10-17/h5-8,13-14,17,22,31H,9-12H2,1-4H3/t14-,22-/m0/s1.
What are the key properties of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide?
N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide has a molecular weight of 570.66 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide is sourced from PubChem (CID 169218639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).