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

C25H26F6N4O3S2 — CID 169218516

IUPACN-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide
SMILESCc1nc2c([C@H](C)C(F)(F)F)c(Nc3ccc([C@H](N(C)C(=O)C4CCS(=O)(=O)CC4)C(F)(F)F)cc3)cnc2s1
InChIInChI=1S/C25H26F6N4O3S2/c1-13(24(26,27)28)19-18(12-32-22-20(19)33-14(2)39-22)34-17-6-4-15(5-7-17)21(25(29,30)31)35(3)23(36)16-8-10-40(37,38)11-9-16/h4-7,12-13,16,21,34H,8-11H2,1-3H3/t13-,21-/m0/s1
InChIKeyJPRMUQOELARAJA-ZSEKCTLFSA-N
MW608.63 g/mol
LogP6.30
Rot. Bonds6

About N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[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-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide (PubChem CID 169218516) has the molecular formula C25H26F6N4O3S2 and a molecular weight of 608.63 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[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-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide
PubChem CID169218516
Molecular FormulaC25H26F6N4O3S2
Molecular Weight608.63 g/mol
Exact Mass608.14
IUPAC NameN-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide
SMILESCc1nc2c([C@H](C)C(F)(F)F)c(Nc3ccc([C@H](N(C)C(=O)C4CCS(=O)(=O)CC4)C(F)(F)F)cc3)cnc2s1
InChIInChI=1S/C25H26F6N4O3S2/c1-13(24(26,27)28)19-18(12-32-22-20(19)33-14(2)39-22)34-17-6-4-15(5-7-17)21(25(29,30)31)35(3)23(36)16-8-10-40(37,38)11-9-16/h4-7,12-13,16,21,34H,8-11H2,1-3H3/t13-,21-/m0/s1
InChIKeyJPRMUQOELARAJA-ZSEKCTLFSA-N
XLogP6.30
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89961969
2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 118226924
US10173991, Example 57
CID 118226926
US10173991, Example 56
CID 122681886
7-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 145958090
US20230312601, Example 18
CID 169218506
US20230312601, Example 5
CID 169218562
US20230312601, Example 8
CID 169218587
US20230312601, Example 15
CID 169218590
US20230312601, Example 12
CID 169218594
US20230312601, Example 3
CID 169218613
US20230312601, Example 1
CID 169218639

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[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-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide (CID 169218516) is N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[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-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[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-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide is Cc1nc2c([C@H](C)C(F)(F)F)c(Nc3ccc([C@H](N(C)C(=O)C4CCS(=O)(=O)CC4)C(F)(F)F)cc3)cnc2s1.
What is the InChIKey of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide?
The InChIKey is JPRMUQOELARAJA-ZSEKCTLFSA-N. The full InChI is InChI=1S/C25H26F6N4O3S2/c1-13(24(26,27)28)19-18(12-32-22-20(19)33-14(2)39-22)34-17-6-4-15(5-7-17)21(25(29,30)31)35(3)23(36)16-8-10-40(37,38)11-9-16/h4-7,12-13,16,21,34H,8-11H2,1-3H3/t13-,21-/m0/s1.
What are the key properties of N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[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-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide has a molecular weight of 608.63 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[2-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]thiane-4-carboxamide is sourced from PubChem (CID 169218516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).