(4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone

C14H14BrN3OS — CID 120731046

IUPAC(4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCNCC1c1cccnc1
InChIInChI=1S/C14H14BrN3OS/c15-11-6-13(20-9-11)14(19)18-5-4-17-8-12(18)10-2-1-3-16-7-10/h1-3,6-7,9,12,17H,4-5,8H2
InChIKeyPUDUZYBEIMYYEL-UHFFFAOYSA-N
MW352.26 g/mol
LogP2.69
Rot. Bonds2

About (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone

(4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 120731046) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
PubChem CID120731046
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name(4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCNCC1c1cccnc1
InChIInChI=1S/C14H14BrN3OS/c15-11-6-13(20-9-11)14(19)18-5-4-17-8-12(18)10-2-1-3-16-7-10/h1-3,6-7,9,12,17H,4-5,8H2
InChIKeyPUDUZYBEIMYYEL-UHFFFAOYSA-N
XLogP2.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-pyridin-3-ylpiperazin-1-yl)-thiophen-2-ylmethanone;hydrochloride
CID 120729292
(2-methyl-1,3-thiazol-5-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729984
(3-bromo-4-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729585
(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732014
(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730620
(3-aminopyrazin-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732345
(2-pyridin-3-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 120730755
(5-methyl-4-propylthiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731166
(4-ethyl-5-propylthiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729251
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730560
(2-pyridin-3-ylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 120730091
(3-chloro-4-pyridinyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730350

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone (CID 120731046) is (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone is O=C(c1cc(Br)cs1)N1CCNCC1c1cccnc1.
What is the InChIKey of (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The InChIKey is PUDUZYBEIMYYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c15-11-6-13(20-9-11)14(19)18-5-4-17-8-12(18)10-2-1-3-16-7-10/h1-3,6-7,9,12,17H,4-5,8H2.
What are the key properties of (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone?
(4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 352.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 120731046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).