2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H25N3O2S — CID 700916

IUPAC2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1
InChIInChI=1S/C17H25N3O2S/c1-11-6-8-20(9-7-11)10-14(21)19-17-15(16(18)22)12-4-2-3-5-13(12)23-17/h11H,2-10H2,1H3,(H2,18,22)(H,19,21)
InChIKeyXQJAJHNNBWRRKG-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.40
Rot. Bonds4

About 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 700916) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID700916
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1
InChIInChI=1S/C17H25N3O2S/c1-11-6-8-20(9-7-11)10-14(21)19-17-15(16(18)22)12-4-2-3-5-13(12)23-17/h11H,2-10H2,1H3,(H2,18,22)(H,19,21)
InChIKeyXQJAJHNNBWRRKG-UHFFFAOYSA-N
XLogP2.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 700916) is 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1.
What is the InChIKey of 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XQJAJHNNBWRRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-11-6-8-20(9-7-11)10-14(21)19-17-15(16(18)22)12-4-2-3-5-13(12)23-17/h11H,2-10H2,1H3,(H2,18,22)(H,19,21).
What are the key properties of 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 700916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).