(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C40H38N4O4S — CID 126128319

IUPAC(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C40H38N4O4S/c1-6-42(7-2)39(46)36-25(3)41-40-44(37(36)32-22-29(47-4)19-20-34(32)48-5)38(45)35(49-40)21-28-24-43(33-18-11-10-17-31(28)33)23-27-15-12-14-26-13-8-9-16-30(26)27/h8-22,24,37H,6-7,23H2,1-5H3/b35-21+/t37-/m0/s1
InChIKeyZQBHPCOTDDGACU-ZJKBLPEWSA-N
MW670.84 g/mol
LogP6.28
Rot. Bonds9

About (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126128319) has the molecular formula C40H38N4O4S and a molecular weight of 670.84 g/mol. Its IUPAC name is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126128319
Molecular FormulaC40H38N4O4S
Molecular Weight670.84 g/mol
Exact Mass670.26
IUPAC Name(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C40H38N4O4S/c1-6-42(7-2)39(46)36-25(3)41-40-44(37(36)32-22-29(47-4)19-20-34(32)48-5)38(45)35(49-40)21-28-24-43(33-18-11-10-17-31(28)33)23-27-15-12-14-26-13-8-9-16-30(26)27/h8-22,24,37H,6-7,23H2,1-5H3/b35-21+/t37-/m0/s1
InChIKeyZQBHPCOTDDGACU-ZJKBLPEWSA-N
XLogP6.28
TPSA78.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2Z,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1493487
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 2722491
ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229002
ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99667817
(2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115046
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114708
(2E,5R)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113072
(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103723
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099869
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099868
(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109774
(2E,5S)-2-[[1-(cyanomethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102301

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126128319) is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4cccc5ccccc45)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is ZQBHPCOTDDGACU-ZJKBLPEWSA-N. The full InChI is InChI=1S/C40H38N4O4S/c1-6-42(7-2)39(46)36-25(3)41-40-44(37(36)32-22-29(47-4)19-20-34(32)48-5)38(45)35(49-40)21-28-24-43(33-18-11-10-17-31(28)33)23-27-15-12-14-26-13-8-9-16-30(26)27/h8-22,24,37H,6-7,23H2,1-5H3/b35-21+/t37-/m0/s1.
What are the key properties of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 670.84 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126128319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).