(5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C27H29ClN4O2S — CID 98358434

About (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98358434) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98358434
• Molecular Formula: C27H29ClN4O2S
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.17
• IUPAC Name: (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H29ClN4O2S/c1-4-31(5-2)26(34)24-18(3)30-27-32(25(24)20-11-13-21(28)14-12-20)22(17-35-27)15-23(33)29-16-19-9-7-6-8-10-19/h6-14,17,25H,4-5,15-16H2,1-3H3,(H,29,33)/t25-/m0/s1
• InChIKey: NUXXQFABGNEPRK-VWLOTQADSA-N
• XLogP: 5.49
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98358434) is (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is NUXXQFABGNEPRK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-4-31(5-2)26(34)24-18(3)30-27-32(25(24)20-11-13-21(28)14-12-20)22(17-35-27)15-23(33)29-16-19-9-7-6-8-10-19/h6-14,17,25H,4-5,15-16H2,1-3H3,(H,29,33)/t25-/m0/s1.

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

(5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 509.08 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98358434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).