(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone

C12H15BrN2OS — CID 107023960

IUPAC(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
SMILESNC1CCCN(C(=O)c2cc(S)ccc2Br)C1
InChIInChI=1S/C12H15BrN2OS/c13-11-4-3-9(17)6-10(11)12(16)15-5-1-2-8(14)7-15/h3-4,6,8,17H,1-2,5,7,14H2
InChIKeyQBTZHJFAEWBZON-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.30
Rot. Bonds1

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

(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone (PubChem CID 107023960) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
PubChem CID107023960
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
SMILESNC1CCCN(C(=O)c2cc(S)ccc2Br)C1
InChIInChI=1S/C12H15BrN2OS/c13-11-4-3-9(17)6-10(11)12(16)15-5-1-2-8(14)7-15/h3-4,6,8,17H,1-2,5,7,14H2
InChIKeyQBTZHJFAEWBZON-UHFFFAOYSA-N
XLogP2.30
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 107031635
(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 107029385
(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107027847
1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
CID 107020826
(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107023968
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024684
(3-aminopiperidin-1-yl)-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 119380739
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
(5-amino-2-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107209671
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone (CID 107023960) is (3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone is NC1CCCN(C(=O)c2cc(S)ccc2Br)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone?
The InChIKey is QBTZHJFAEWBZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c13-11-4-3-9(17)6-10(11)12(16)15-5-1-2-8(14)7-15/h3-4,6,8,17H,1-2,5,7,14H2.
What are the key properties of (3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone?
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone has a molecular weight of 315.24 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107023960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).