3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

C23H28N4O3S — CID 95830894

IUPAC3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)Cc2nonc2C)sc2ccccc12
InChIInChI=1S/C23H28N4O3S/c1-15-20(25-30-24-15)14-26(3)23(29)22-19(18-10-6-7-11-21(18)31-22)13-17-9-5-4-8-12-27(17)16(2)28/h6-7,10-11,17H,4-5,8-9,12-14H2,1-3H3/t17-/m0/s1
InChIKeyDZKHAGCIKLBBKC-KRWDZBQOSA-N
MW440.57 g/mol
LogP4.20
Rot. Bonds5

About 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830894) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830894
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)Cc2nonc2C)sc2ccccc12
InChIInChI=1S/C23H28N4O3S/c1-15-20(25-30-24-15)14-26(3)23(29)22-19(18-10-6-7-11-21(18)31-22)13-17-9-5-4-8-12-27(17)16(2)28/h6-7,10-11,17H,4-5,8-9,12-14H2,1-3H3/t17-/m0/s1
InChIKeyDZKHAGCIKLBBKC-KRWDZBQOSA-N
XLogP4.20
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 95830894) is 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)Cc2nonc2C)sc2ccccc12.
What is the InChIKey of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DZKHAGCIKLBBKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-20(25-30-24-15)14-26(3)23(29)22-19(18-10-6-7-11-21(18)31-22)13-17-9-5-4-8-12-27(17)16(2)28/h6-7,10-11,17H,4-5,8-9,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).