(5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H27ClN4O2S — CID 98356388

About (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98356388) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98356388
• Molecular Formula: C26H27ClN4O2S
• Molecular Weight: 495.05 g/mol
• Exact Mass: 494.15
• IUPAC Name: (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC[C@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)Nc3ccccc3)[C@@H](c3ccc(Cl)cc3)N12
• InChI: InChI=1S/C26H27ClN4O2S/c1-4-16(2)28-22(32)14-21-15-34-26-29-17(3)23(25(33)30-20-8-6-5-7-9-20)24(31(21)26)18-10-12-19(27)13-11-18/h5-13,15-16,24H,4,14H2,1-3H3,(H,28,32)(H,30,33)/t16-,24+/m0/s1
• InChIKey: FQPAGNNVASVPCE-UPCLLVRISA-N
• XLogP: 5.86
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.05
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98356388) is (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC[C@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)Nc3ccccc3)[C@@H](c3ccc(Cl)cc3)N12.

What is the InChIKey of (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is FQPAGNNVASVPCE-UPCLLVRISA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-4-16(2)28-22(32)14-21-15-34-26-29-17(3)23(25(33)30-20-8-6-5-7-9-20)24(31(21)26)18-10-12-19(27)13-11-18/h5-13,15-16,24H,4,14H2,1-3H3,(H,28,32)(H,30,33)/t16-,24+/m0/s1.

What are the key properties of (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 495.05 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98356388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).