1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide

C21H29N3O3S — CID 17148766

IUPAC1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCC(C)C3)CC1
InChIInChI=1S/C21H29N3O3S/c1-12-3-6-16-17(11-12)28-21(18(16)20(27)22-15-4-5-15)23-19(26)14-7-9-24(10-8-14)13(2)25/h12,14-15H,3-11H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyOAIQWJVXBJTNAL-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.96
Rot. Bonds4

About 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide

1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide (PubChem CID 17148766) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide
PubChem CID17148766
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCC(C)C3)CC1
InChIInChI=1S/C21H29N3O3S/c1-12-3-6-16-17(11-12)28-21(18(16)20(27)22-15-4-5-15)23-19(26)14-7-9-24(10-8-14)13(2)25/h12,14-15H,3-11H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyOAIQWJVXBJTNAL-UHFFFAOYSA-N
XLogP2.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide (CID 17148766) is 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCC(C)C3)CC1.
What is the InChIKey of 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide?
The InChIKey is OAIQWJVXBJTNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-12-3-6-16-17(11-12)28-21(18(16)20(27)22-15-4-5-15)23-19(26)14-7-9-24(10-8-14)13(2)25/h12,14-15H,3-11H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide?
1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 17148766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).