N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide

C31H25ClF2N6O4S — CID 160570977

IUPACN-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2nccc(Oc3ccc(CC(=O)c4cc5ncsc5n(-c5ccc(F)cc5)c4=O)cc3F)c2Cl)CC1
InChIInChI=1S/C31H25ClF2N6O4S/c1-38-10-12-39(13-11-38)31(43)37-28-27(32)26(8-9-35-28)44-25-7-2-18(14-22(25)34)15-24(41)21-16-23-30(45-17-36-23)40(29(21)42)20-5-3-19(33)4-6-20/h2-9,14,16-17H,10-13,15H2,1H3,(H,35,37,43)
InChIKeyWMXRYXXXTXLPBQ-UHFFFAOYSA-N
MW651.10 g/mol
LogP5.77
Rot. Bonds7

About N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide

N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide (PubChem CID 160570977) has the molecular formula C31H25ClF2N6O4S and a molecular weight of 651.10 g/mol. Its IUPAC name is N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide
PubChem CID160570977
Molecular FormulaC31H25ClF2N6O4S
Molecular Weight651.10 g/mol
Exact Mass650.13
IUPAC NameN-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2nccc(Oc3ccc(CC(=O)c4cc5ncsc5n(-c5ccc(F)cc5)c4=O)cc3F)c2Cl)CC1
InChIInChI=1S/C31H25ClF2N6O4S/c1-38-10-12-39(13-11-38)31(43)37-28-27(32)26(8-9-35-28)44-25-7-2-18(14-22(25)34)15-24(41)21-16-23-30(45-17-36-23)40(29(21)42)20-5-3-19(33)4-6-20/h2-9,14,16-17H,10-13,15H2,1H3,(H,35,37,43)
InChIKeyWMXRYXXXTXLPBQ-UHFFFAOYSA-N
XLogP5.77
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.10
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

CID 160873351
CID 160873351
N-[4-[2-fluoro-4-[[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide
CID 71488984
5-bromo-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one
CID 167621785
6-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-4-[2-(2-hydroxyethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-5-one
CID 159987689
4-[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 123172228
N-[4-[[2-[[ethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
CID 123595848
(dimethylamino)methyl 4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
CID 141307421
3-[2-[4-[[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one
CID 167614648
3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one
CID 163413234
5-[2-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-7-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-one
CID 148613286
4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 123607263
5-fluoro-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-1-(4-fluorophenyl)-4,6-dimethylpyridin-2-one
CID 167659973

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide (CID 160570977) is N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2nccc(Oc3ccc(CC(=O)c4cc5ncsc5n(-c5ccc(F)cc5)c4=O)cc3F)c2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is WMXRYXXXTXLPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF2N6O4S/c1-38-10-12-39(13-11-38)31(43)37-28-27(32)26(8-9-35-28)44-25-7-2-18(14-22(25)34)15-24(41)21-16-23-30(45-17-36-23)40(29(21)42)20-5-3-19(33)4-6-20/h2-9,14,16-17H,10-13,15H2,1H3,(H,35,37,43).
What are the key properties of N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide?
N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 651.10 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 160570977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).