(2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C35H30FN5O4S — CID 126176921

IUPAC(2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C35H30FN5O4S/c1-22-31(33(43)38-26-7-3-2-4-8-26)32(23-11-13-25(36)14-12-23)41-34(44)29(46-35(41)37-22)19-24-20-40(28-10-6-5-9-27(24)28)21-30(42)39-15-17-45-18-16-39/h2-14,19-20,32H,15-18,21H2,1H3,(H,38,43)/b29-19+/t32-/m1/s1
InChIKeyWTOCNIMEFKRVDC-DTDQMKFYSA-N
MW635.72 g/mol
LogP3.83
Rot. Bonds6

About (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126176921) has the molecular formula C35H30FN5O4S and a molecular weight of 635.72 g/mol. Its IUPAC name is (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126176921
Molecular FormulaC35H30FN5O4S
Molecular Weight635.72 g/mol
Exact Mass635.20
IUPAC Name(2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C35H30FN5O4S/c1-22-31(33(43)38-26-7-3-2-4-8-26)32(23-11-13-25(36)14-12-23)41-34(44)29(46-35(41)37-22)19-24-20-40(28-10-6-5-9-27(24)28)21-30(42)39-15-17-45-18-16-39/h2-14,19-20,32H,15-18,21H2,1H3,(H,38,43)/b29-19+/t32-/m1/s1
InChIKeyWTOCNIMEFKRVDC-DTDQMKFYSA-N
XLogP3.83
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.72
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2E,5R)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126174383
(2E)-5-(4-fluorophenyl)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21171888
(2E,5S)-5-(4-fluorophenyl)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98081734
(2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126177739
(2Z,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126172125
(2Z,5S)-2-[(1-benzylindol-3-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 71739792
(2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126178376
ethyl (2E,5R)-5-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126175195
(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208778
(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5345512
(2Z,5S)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124649905
ethyl (2E,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126171476

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126176921) is (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1.
What is the InChIKey of (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WTOCNIMEFKRVDC-DTDQMKFYSA-N. The full InChI is InChI=1S/C35H30FN5O4S/c1-22-31(33(43)38-26-7-3-2-4-8-26)32(23-11-13-25(36)14-12-23)41-34(44)29(46-35(41)37-22)19-24-20-40(28-10-6-5-9-27(24)28)21-30(42)39-15-17-45-18-16-39/h2-14,19-20,32H,15-18,21H2,1H3,(H,38,43)/b29-19+/t32-/m1/s1.
What are the key properties of (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 635.72 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126176921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).