(7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H29N5O2S — CID 136761828

About (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136761828) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136761828
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3C)nn2[C@H]1C(C)C
• InChI: InChI=1S/C25H29N5O2S/c1-15(2)22-21(23(31)27-19-12-8-9-13-20(19)32-5)17(4)26-24-28-25(29-30(22)24)33-14-18-11-7-6-10-16(18)3/h6-13,15,22H,14H2,1-5H3,(H,27,31)(H,26,28,29)/t22-/m0/s1
• InChIKey: SMTPJWSPUGWAIL-QFIPXVFZSA-N
• XLogP: 5.42
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136761828) is (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3C)nn2[C@H]1C(C)C.

What is the InChIKey of (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is SMTPJWSPUGWAIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-15(2)22-21(23(31)27-19-12-8-9-13-20(19)32-5)17(4)26-24-28-25(29-30(22)24)33-14-18-11-7-6-10-16(18)3/h6-13,15,22H,14H2,1-5H3,(H,27,31)(H,26,28,29)/t22-/m0/s1.

What are the key properties of (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136761828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).