N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H32N6O3S2 — CID 2951890

About N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2951890) has the molecular formula C26H32N6O3S2 and a molecular weight of 540.72 g/mol. Its IUPAC name is N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2951890
• Molecular Formula: C26H32N6O3S2
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.20
• IUPAC Name: N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
• InChI: InChI=1S/C26H32N6O3S2/c1-31-21(16-32-11-13-35-14-12-32)29-30-26(31)36-17-22(33)28-25-23(19-9-5-6-10-20(19)37-25)24(34)27-15-18-7-3-2-4-8-18/h2-4,7-8H,5-6,9-17H2,1H3,(H,27,34)(H,28,33)
• InChIKey: ZPTWXLMSIFZOPS-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2951890) is N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2.

What is the InChIKey of N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is ZPTWXLMSIFZOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S2/c1-31-21(16-32-11-13-35-14-12-32)29-30-26(31)36-17-22(33)28-25-23(19-9-5-6-10-20(19)37-25)24(34)27-15-18-7-3-2-4-8-18/h2-4,7-8H,5-6,9-17H2,1H3,(H,27,34)(H,28,33).

What are the key properties of N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 540.72 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2951890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).