1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide

C20H30N4O3S — CID 56526155

IUPAC1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)C1CCCN(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1
InChIInChI=1S/C20H30N4O3S/c1-23(2)20(27)13-6-5-10-24(12-13)11-9-16(25)22-19-17(18(21)26)14-7-3-4-8-15(14)28-19/h13H,3-12H2,1-2H3,(H2,21,26)(H,22,25)
InChIKeyXQFCMABUEUVAJF-UHFFFAOYSA-N
MW406.55 g/mol
LogP1.85
Rot. Bonds6

About 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide

1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 56526155) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide
PubChem CID56526155
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)C1CCCN(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1
InChIInChI=1S/C20H30N4O3S/c1-23(2)20(27)13-6-5-10-24(12-13)11-9-16(25)22-19-17(18(21)26)14-7-3-4-8-15(14)28-19/h13H,3-12H2,1-2H3,(H2,21,26)(H,22,25)
InChIKeyXQFCMABUEUVAJF-UHFFFAOYSA-N
XLogP1.85
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide with MolForge

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Related Compounds

2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 56525784
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903693
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 705147
2-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19241787
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
2-[[2-[methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 75393870
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide (CID 56526155) is 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide is CN(C)C(=O)C1CCCN(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1.
What is the InChIKey of 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is XQFCMABUEUVAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-23(2)20(27)13-6-5-10-24(12-13)11-9-16(25)22-19-17(18(21)26)14-7-3-4-8-15(14)28-19/h13H,3-12H2,1-2H3,(H2,21,26)(H,22,25).
What are the key properties of 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide?
1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 56526155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).