1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide

C20H29N3O3S — CID 6466499

IUPAC1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide
SMILESCCCC1CCc2c(sc(NC(=O)C3CCN(C(C)=O)CC3)c2C(N)=O)C1
InChIInChI=1S/C20H29N3O3S/c1-3-4-13-5-6-15-16(11-13)27-20(17(15)18(21)25)22-19(26)14-7-9-23(10-8-14)12(2)24/h13-14H,3-11H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyFXNYZYYGJQZLKQ-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.95
Rot. Bonds5

About 1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide

1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide (PubChem CID 6466499) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide
PubChem CID6466499
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide
SMILESCCCC1CCc2c(sc(NC(=O)C3CCN(C(C)=O)CC3)c2C(N)=O)C1
InChIInChI=1S/C20H29N3O3S/c1-3-4-13-5-6-15-16(11-13)27-20(17(15)18(21)25)22-19(26)14-7-9-23(10-8-14)12(2)24/h13-14H,3-11H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyFXNYZYYGJQZLKQ-UHFFFAOYSA-N
XLogP2.95
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.95
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-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide (CID 6466499) is 1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide is CCCC1CCc2c(sc(NC(=O)C3CCN(C(C)=O)CC3)c2C(N)=O)C1.
What is the InChIKey of 1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide?
The InChIKey is FXNYZYYGJQZLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-3-4-13-5-6-15-16(11-13)27-20(17(15)18(21)25)22-19(26)14-7-9-23(10-8-14)12(2)24/h13-14H,3-11H2,1-2H3,(H2,21,25)(H,22,26).
What are the key properties of 1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide?
1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 6466499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).