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

C40H33N5O2S — CID 124598336

IUPAC(2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c2=O)=N1
InChIInChI=1S/C40H33N5O2S/c1-25(2)27-17-19-28(20-18-27)37-36(38(46)43-32-13-5-4-6-14-32)26(3)42-40-45(37)39(47)35(48-40)21-31-24-44(34-16-10-9-15-33(31)34)23-30-12-8-7-11-29(30)22-41/h4-21,24-25,37H,23H2,1-3H3,(H,43,46)/b35-21+/t37-/m1/s1
InChIKeyMFMWYFPFSCKDEV-QPKMOXKASA-N
MW647.80 g/mol
LogP6.87
Rot. Bonds7

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

(2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 124598336) has the molecular formula C40H33N5O2S and a molecular weight of 647.80 g/mol. Its IUPAC name is (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID124598336
Molecular FormulaC40H33N5O2S
Molecular Weight647.80 g/mol
Exact Mass647.24
IUPAC Name(2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c2=O)=N1
InChIInChI=1S/C40H33N5O2S/c1-25(2)27-17-19-28(20-18-27)37-36(38(46)43-32-13-5-4-6-14-32)26(3)42-40-45(37)39(47)35(48-40)21-31-24-44(34-16-10-9-15-33(31)34)23-30-12-8-7-11-29(30)22-41/h4-21,24-25,37H,23H2,1-3H3,(H,43,46)/b35-21+/t37-/m1/s1
InChIKeyMFMWYFPFSCKDEV-QPKMOXKASA-N
XLogP6.87
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2E,5S)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126088065
(5S)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129444101
(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,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
(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
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124535575
(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 (2Z,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98123761
(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
ethyl 2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3335667
(2E,5S)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126089949

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 124598336) is (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c2=O)=N1.
What is the InChIKey of (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is MFMWYFPFSCKDEV-QPKMOXKASA-N. The full InChI is InChI=1S/C40H33N5O2S/c1-25(2)27-17-19-28(20-18-27)37-36(38(46)43-32-13-5-4-6-14-32)26(3)42-40-45(37)39(47)35(48-40)21-31-24-44(34-16-10-9-15-33(31)34)23-30-12-8-7-11-29(30)22-41/h4-21,24-25,37H,23H2,1-3H3,(H,43,46)/b35-21+/t37-/m1/s1.
What are the key properties of (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 647.80 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 124598336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).