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

C27H30N4O2S — CID 98274553

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

(5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98274553) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98274553
• Molecular Formula: C27H30N4O2S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.21
• IUPAC Name: (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-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](c3cccc(C)c3)N12
• InChI: InChI=1S/C27H30N4O2S/c1-5-18(3)28-23(32)15-22-16-34-27-29-19(4)24(26(33)30-21-12-7-6-8-13-21)25(31(22)27)20-11-9-10-17(2)14-20/h6-14,16,18,25H,5,15H2,1-4H3,(H,28,32)(H,30,33)/t18-,25-/m0/s1
• InChIKey: KAECOSIRSXXUFL-BVZFJXPGSA-N
• XLogP: 5.51
• 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	474.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98274553) is (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-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](c3cccc(C)c3)N12.

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

The InChIKey is KAECOSIRSXXUFL-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-5-18(3)28-23(32)15-22-16-34-27-29-19(4)24(26(33)30-21-12-7-6-8-13-21)25(31(22)27)20-11-9-10-17(2)14-20/h6-14,16,18,25H,5,15H2,1-4H3,(H,28,32)(H,30,33)/t18-,25-/m0/s1.

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

(5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98274553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).