1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide

C25H27N3O2S — CID 5308731

IUPAC1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCCc2ccccc21)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIInChI=1S/C25H27N3O2S/c29-24(26-21-9-5-7-18-6-1-2-8-20(18)21)19-10-15-28(16-11-19)25(30)23-22(12-17-31-23)27-13-3-4-14-27/h1-4,6,8,12-14,17,19,21H,5,7,9-11,15-16H2,(H,26,29)
InChIKeyYPJGUJIGDCUKPC-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.58
Rot. Bonds4

About 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide

1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide (PubChem CID 5308731) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
PubChem CID5308731
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCCc2ccccc21)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIInChI=1S/C25H27N3O2S/c29-24(26-21-9-5-7-18-6-1-2-8-20(18)21)19-10-15-28(16-11-19)25(30)23-22(12-17-31-23)27-13-3-4-14-27/h1-4,6,8,12-14,17,19,21H,5,7,9-11,15-16H2,(H,26,29)
InChIKeyYPJGUJIGDCUKPC-UHFFFAOYSA-N
XLogP4.58
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide (CID 5308731) is 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide is O=C(NC1CCCc2ccccc21)C1CCN(C(=O)c2sccc2-n2cccc2)CC1.
What is the InChIKey of 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide?
The InChIKey is YPJGUJIGDCUKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c29-24(26-21-9-5-7-18-6-1-2-8-20(18)21)19-10-15-28(16-11-19)25(30)23-22(12-17-31-23)27-13-3-4-14-27/h1-4,6,8,12-14,17,19,21H,5,7,9-11,15-16H2,(H,26,29).
What are the key properties of 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide?
1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 5308731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).