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

C25H29N3O2S — CID 5309398

IUPACN-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIInChI=1S/C25H29N3O2S/c1-19(9-10-20-7-3-2-4-8-20)26-24(29)21-11-16-28(17-12-21)25(30)23-22(13-18-31-23)27-14-5-6-15-27/h2-8,13-15,18-19,21H,9-12,16-17H2,1H3,(H,26,29)
InChIKeyPRFQRDUDVUNYHY-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.53
Rot. Bonds7

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

N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 5309398) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID5309398
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIInChI=1S/C25H29N3O2S/c1-19(9-10-20-7-3-2-4-8-20)26-24(29)21-11-16-28(17-12-21)25(30)23-22(13-18-31-23)27-14-5-6-15-27/h2-8,13-15,18-19,21H,9-12,16-17H2,1H3,(H,26,29)
InChIKeyPRFQRDUDVUNYHY-UHFFFAOYSA-N
XLogP4.53
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide (CID 5309398) is N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide is CC(CCc1ccccc1)NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1.
What is the InChIKey of N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is PRFQRDUDVUNYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-19(9-10-20-7-3-2-4-8-20)26-24(29)21-11-16-28(17-12-21)25(30)23-22(13-18-31-23)27-14-5-6-15-27/h2-8,13-15,18-19,21H,9-12,16-17H2,1H3,(H,26,29).
What are the key properties of N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 5309398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).