N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

C25H38N6O2S — CID 42238898

About N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (PubChem CID 42238898) has the molecular formula C25H38N6O2S and a molecular weight of 486.69 g/mol. Its IUPAC name is N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
• PubChem CID: 42238898
• Molecular Formula: C25H38N6O2S
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.28
• IUPAC Name: N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
• SMILES: C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(CN3CCCCC3)s1)CC2
• InChI: InChI=1S/C25H38N6O2S/c1-19(26-25(32)20-8-15-33-16-9-20)24-28-27-23-7-12-30(13-14-31(23)24)18-22-6-5-21(34-22)17-29-10-3-2-4-11-29/h5-6,19-20H,2-4,7-18H2,1H3,(H,26,32)/t19-/m0/s1
• InChIKey: BSHGREKBRMYPCM-IBGZPJMESA-N
• XLogP: 2.99
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?

The IUPAC name of N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (CID 42238898) is N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(CN3CCCCC3)s1)CC2.

What is the InChIKey of N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?

The InChIKey is BSHGREKBRMYPCM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H38N6O2S/c1-19(26-25(32)20-8-15-33-16-9-20)24-28-27-23-7-12-30(13-14-31(23)24)18-22-6-5-21(34-22)17-29-10-3-2-4-11-29/h5-6,19-20H,2-4,7-18H2,1H3,(H,26,32)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?

N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide has a molecular weight of 486.69 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 42238898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).