cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

C22H29N5O3 — CID 178036840

About cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 178036840) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
• PubChem CID: 178036840
• Molecular Formula: C22H29N5O3
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.23
• IUPAC Name: cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
• SMILES: Cc1nc(N[C@H]2CCC[C@@H](C(=O)NC(C)C)C2)nnc1-c1ccc2c(c1O)CCO2
• InChI: InChI=1S/C22H29N5O3/c1-12(2)23-21(29)14-5-4-6-15(11-14)25-22-24-13(3)19(26-27-22)17-7-8-18-16(20(17)28)9-10-30-18/h7-8,12,14-15,28H,4-6,9-11H2,1-3H3,(H,23,29)(H,24,25,27)/t14-,15+/m1/s1
• InChIKey: NHGSDDGHKIJRNV-CABCVRRESA-N
• XLogP: 2.98
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?

The IUPAC name of cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 178036840) is cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?

The canonical SMILES for cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is Cc1nc(N[C@H]2CCC[C@@H](C(=O)NC(C)C)C2)nnc1-c1ccc2c(c1O)CCO2.

What is the InChIKey of cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?

The InChIKey is NHGSDDGHKIJRNV-CABCVRRESA-N. The full InChI is InChI=1S/C22H29N5O3/c1-12(2)23-21(29)14-5-4-6-15(11-14)25-22-24-13(3)19(26-27-22)17-7-8-18-16(20(17)28)9-10-30-18/h7-8,12,14-15,28H,4-6,9-11H2,1-3H3,(H,23,29)(H,24,25,27)/t14-,15+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?

cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 178036840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).