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

C28H35F2N3O4S2 — CID 169218595

IUPACN-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCO[C@@H](C)c1c(CCCc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCS(=O)(=O)CC3)cc2)cnc2sc(C)nc12
InChIInChI=1S/C28H35F2N3O4S2/c1-17(37-4)23-22(16-31-27-24(23)32-18(2)38-27)7-5-6-19-8-10-20(11-9-19)25(26(29)30)33(3)28(34)21-12-14-39(35,36)15-13-21/h8-11,16-17,21,25-26H,5-7,12-15H2,1-4H3/t17-,25-/m0/s1
InChIKeyHFHXQMSXAYNDAH-GKVSMKOHSA-N
MW579.74 g/mol
LogP5.47
Rot. Bonds10

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

N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 169218595) has the molecular formula C28H35F2N3O4S2 and a molecular weight of 579.74 g/mol. Its IUPAC name is N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
PubChem CID169218595
Molecular FormulaC28H35F2N3O4S2
Molecular Weight579.74 g/mol
Exact Mass579.20
IUPAC NameN-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCO[C@@H](C)c1c(CCCc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCS(=O)(=O)CC3)cc2)cnc2sc(C)nc12
InChIInChI=1S/C28H35F2N3O4S2/c1-17(37-4)23-22(16-31-27-24(23)32-18(2)38-27)7-5-6-19-8-10-20(11-9-19)25(26(29)30)33(3)28(34)21-12-14-39(35,36)15-13-21/h8-11,16-17,21,25-26H,5-7,12-15H2,1-4H3/t17-,25-/m0/s1
InChIKeyHFHXQMSXAYNDAH-GKVSMKOHSA-N
XLogP5.47
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 169218595) is N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CO[C@@H](C)c1c(CCCc2ccc([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-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The InChIKey is HFHXQMSXAYNDAH-GKVSMKOHSA-N. The full InChI is InChI=1S/C28H35F2N3O4S2/c1-17(37-4)23-22(16-31-27-24(23)32-18(2)38-27)7-5-6-19-8-10-20(11-9-19)25(26(29)30)33(3)28(34)21-12-14-39(35,36)15-13-21/h8-11,16-17,21,25-26H,5-7,12-15H2,1-4H3/t17-,25-/m0/s1.
What are the key properties of N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 579.74 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-difluoro-1-[4-[3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propyl]phenyl]ethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 169218595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).