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

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

(2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126063715) has the molecular formula C30H28N4O2S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	(2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID	126063715
Molecular Formula	C30H28N4O2S2
Molecular Weight	540.71 g/mol
Exact Mass	540.17
IUPAC Name	(2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILES	CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(N4CCCC4)c(C)c3)c2=O)=N1
InChI	InChI=1S/C30H28N4O2S2/c1-19-17-21(12-13-23(19)33-14-6-7-15-33)18-25-29(36)34-27(24-11-8-16-37-24)26(20(2)31-30(34)38-25)28(35)32-22-9-4-3-5-10-22/h3-5,8-13,16-18,27H,6-7,14-15H2,1-2H3,(H,32,35)/b25-18+/t27-/m0/s1
InChIKey	JROJSPUQYPVLQF-XKGHIZKOSA-N
XLogP	4.84
TPSA	66.70 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126063715) is (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(N4CCCC4)c(C)c3)c2=O)=N1.

What is the InChIKey of (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is JROJSPUQYPVLQF-XKGHIZKOSA-N. The full InChI is InChI=1S/C30H28N4O2S2/c1-19-17-21(12-13-23(19)33-14-6-7-15-33)18-25-29(36)34-27(24-11-8-16-37-24)26(20(2)31-30(34)38-25)28(35)32-22-9-4-3-5-10-22/h3-5,8-13,16-18,27H,6-7,14-15H2,1-2H3,(H,32,35)/b25-18+/t27-/m0/s1.

What are the key properties of (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 540.71 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126063715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).