(3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C29H29ClN4O2S — CID 97354470

About (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 97354470) has the molecular formula C29H29ClN4O2S and a molecular weight of 533.10 g/mol. Its IUPAC name is (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 97354470
• Molecular Formula: C29H29ClN4O2S
• Molecular Weight: 533.10 g/mol
• Exact Mass: 532.17
• IUPAC Name: (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)N2C(=N1)SC[C@@]2(O)N(c1ccccc1)C(C)C
• InChI: InChI=1S/C29H29ClN4O2S/c1-19(2)33(24-12-8-5-9-13-24)29(36)18-37-28-31-20(3)25(27(35)32-23-10-6-4-7-11-23)26(34(28)29)21-14-16-22(30)17-15-21/h4-17,19,26,36H,18H2,1-3H3,(H,32,35)/t26-,29-/m1/s1
• InChIKey: BZAFYINPAPRWAU-GGXMVOPNSA-N
• XLogP: 6.27
• TPSA: 68.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.10
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 97354470) is (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)N2C(=N1)SC[C@@]2(O)N(c1ccccc1)C(C)C.

What is the InChIKey of (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is BZAFYINPAPRWAU-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H29ClN4O2S/c1-19(2)33(24-12-8-5-9-13-24)29(36)18-37-28-31-20(3)25(27(35)32-23-10-6-4-7-11-23)26(34(28)29)21-14-16-22(30)17-15-21/h4-17,19,26,36H,18H2,1-3H3,(H,32,35)/t26-,29-/m1/s1.

What are the key properties of (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 533.10 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-5-(4-chlorophenyl)-3-hydroxy-7-methyl-N-phenyl-3-(N-propan-2-ylanilino)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 97354470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).