(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone

C16H21BrN2OS — CID 107029385

IUPAC(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(S)ccc1Br)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H21BrN2OS/c17-15-5-4-13(21)10-14(15)16(20)19-9-6-12(11-19)18-7-2-1-3-8-18/h4-5,10,12,21H,1-3,6-9,11H2
InChIKeyYUJZAUTXIVNCGO-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.44
Rot. Bonds2

About (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone

(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 107029385) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID107029385
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(S)ccc1Br)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H21BrN2OS/c17-15-5-4-13(21)10-14(15)16(20)19-9-6-12(11-19)18-7-2-1-3-8-18/h4-5,10,12,21H,1-3,6-9,11H2
InChIKeyYUJZAUTXIVNCGO-UHFFFAOYSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107029368
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024684
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960
1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
CID 107020826
(5-bromo-2-chlorophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 95271389
(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 107031635
(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168386
(2-bromophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60954591
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
(2,4-dibromophenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 103882570
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone (CID 107029385) is (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone is O=C(c1cc(S)ccc1Br)N1CCC(N2CCCCC2)C1.
What is the InChIKey of (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is YUJZAUTXIVNCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c17-15-5-4-13(21)10-14(15)16(20)19-9-6-12(11-19)18-7-2-1-3-8-18/h4-5,10,12,21H,1-3,6-9,11H2.
What are the key properties of (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone?
(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 369.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 107029385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).