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

C27H25ClN4O4S2 — CID 126390044

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

N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126390044) has the molecular formula C27H25ClN4O4S2 and a molecular weight of 569.11 g/mol. Its IUPAC name is N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126390044
• Molecular Formula: C27H25ClN4O4S2
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.10
• IUPAC Name: N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
• InChI: InChI=1S/C27H25ClN4O4S2/c28-18-10-12-19(13-11-18)35-15-23-31-32-27(36-23)37-16-22(33)30-26-24(20-8-4-5-9-21(20)38-26)25(34)29-14-17-6-2-1-3-7-17/h1-3,6-7,10-13H,4-5,8-9,14-16H2,(H,29,34)(H,30,33)
• InChIKey: MHRSTZMQHUUKMV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126390044) is N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2.

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

The InChIKey is MHRSTZMQHUUKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4S2/c28-18-10-12-19(13-11-18)35-15-23-31-32-27(36-23)37-16-22(33)30-26-24(20-8-4-5-9-21(20)38-26)25(34)29-14-17-6-2-1-3-7-17/h1-3,6-7,10-13H,4-5,8-9,14-16H2,(H,29,34)(H,30,33).

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

N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 569.11 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126390044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).