(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

C38H29N5O3S — CID 129444101

About (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

(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 (PubChem CID 129444101) has the molecular formula C38H29N5O3S and a molecular weight of 635.75 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 129444101
• Molecular Formula: C38H29N5O3S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.20
• IUPAC Name: (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
• SMILES: COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cn(Cc5ccccc5C#N)c5ccccc45)c(=O)n32)c1
• InChI: InChI=1S/C38H29N5O3S/c1-24-34(36(44)41-29-14-4-3-5-15-29)35(25-13-10-16-30(19-25)46-2)43-37(45)33(47-38(43)40-24)20-28-23-42(32-18-9-8-17-31(28)32)22-27-12-7-6-11-26(27)21-39/h3-20,23,35H,22H2,1-2H3,(H,41,44)/t35-/m0/s1
• InChIKey: RHMJEPHIPKPMSN-DHUJRADRSA-N
• XLogP: 5.76
• TPSA: 101.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cn(Cc5ccccc5C#N)c5ccccc45)c(=O)n32)c1.

What is the InChIKey of (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?

The InChIKey is RHMJEPHIPKPMSN-DHUJRADRSA-N. The full InChI is InChI=1S/C38H29N5O3S/c1-24-34(36(44)41-29-14-4-3-5-15-29)35(25-13-10-16-30(19-25)46-2)43-37(45)33(47-38(43)40-24)20-28-23-42(32-18-9-8-17-31(28)32)22-27-12-7-6-11-26(27)21-39/h3-20,23,35H,22H2,1-2H3,(H,41,44)/t35-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 635.75 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 129444101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).