N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

C21H25F2N3O3S2 — CID 55836799

IUPACN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cc(F)c(N2CCCC2)c(F)c1
InChIInChI=1S/C21H25F2N3O3S2/c22-17-12-15(13-18(23)21(17)25-8-4-5-9-25)24-19(27)14-16-6-7-20(30-16)31(28,29)26-10-2-1-3-11-26/h6-7,12-13H,1-5,8-11,14H2,(H,24,27)
InChIKeyPDVQWTCVWJXMMU-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.98
Rot. Bonds6

About N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 55836799) has the molecular formula C21H25F2N3O3S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
PubChem CID55836799
Molecular FormulaC21H25F2N3O3S2
Molecular Weight469.58 g/mol
Exact Mass469.13
IUPAC NameN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cc(F)c(N2CCCC2)c(F)c1
InChIInChI=1S/C21H25F2N3O3S2/c22-17-12-15(13-18(23)21(17)25-8-4-5-9-25)24-19(27)14-16-6-7-20(30-16)31(28,29)26-10-2-1-3-11-26/h6-7,12-13H,1-5,8-11,14H2,(H,24,27)
InChIKeyPDVQWTCVWJXMMU-UHFFFAOYSA-N
XLogP3.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 78783462
N-(2-fluoro-4-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 34741191
N-(3-methylsulfanylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 39754579
2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36672065
2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 26087846
N-[3-(hydroxymethyl)phenyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 112766702
N-(6-amino-3-pyridinyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119515991
N-[4-(difluoromethoxy)phenyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 7941191
N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55900603
N-cyclopropyl-4-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzamide
CID 46553984
N-[3-[ethyl(methyl)amino]phenyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 60607705
N-[3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 46553189

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
The IUPAC name of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide (CID 55836799) is N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide.
What is the SMILES notation for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
The canonical SMILES for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide is O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cc(F)c(N2CCCC2)c(F)c1.
What is the InChIKey of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
The InChIKey is PDVQWTCVWJXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3S2/c22-17-12-15(13-18(23)21(17)25-8-4-5-9-25)24-19(27)14-16-6-7-20(30-16)31(28,29)26-10-2-1-3-11-26/h6-7,12-13H,1-5,8-11,14H2,(H,24,27).
What are the key properties of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 469.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 55836799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).