1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C19H24N6OS — CID 97210470

About 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 97210470) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
• PubChem CID: 97210470
• Molecular Formula: C19H24N6OS
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.17
• IUPAC Name: 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
• SMILES: Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(C(=O)CCc2cccs2)C1
• InChI: InChI=1S/C19H24N6OS/c1-23-17(13-24-10-8-20-14-24)21-22-19(23)15-4-2-9-25(12-15)18(26)7-6-16-5-3-11-27-16/h3,5,8,10-11,14-15H,2,4,6-7,9,12-13H2,1H3/t15-/m0/s1
• InChIKey: SKJOMTYNZTUDPQ-HNNXBMFYSA-N
• XLogP: 2.46
• TPSA: 68.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?

The IUPAC name of 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 97210470) is 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(C(=O)CCc2cccs2)C1.

What is the InChIKey of 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?

The InChIKey is SKJOMTYNZTUDPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-23-17(13-24-10-8-20-14-24)21-22-19(23)15-4-2-9-25(12-15)18(26)7-6-16-5-3-11-27-16/h3,5,8,10-11,14-15H,2,4,6-7,9,12-13H2,1H3/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?

1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 384.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 97210470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).