[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone

C20H23N3OS2 — CID 120729661

IUPAC[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C20H23N3OS2/c24-19(15-4-6-16(7-5-15)20-25-11-2-12-26-20)23-10-9-22-14-18(23)17-3-1-8-21-13-17/h1,3-8,13,18,20,22H,2,9-12,14H2
InChIKeyQSTRTOFNRMWSEH-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.74
Rot. Bonds3

About [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone

[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 120729661) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
PubChem CID120729661
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC Name[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C20H23N3OS2/c24-19(15-4-6-16(7-5-15)20-25-11-2-12-26-20)23-10-9-22-14-18(23)17-3-1-8-21-13-17/h1,3-8,13,18,20,22H,2,9-12,14H2
InChIKeyQSTRTOFNRMWSEH-UHFFFAOYSA-N
XLogP3.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 120731821
(2-pyridin-3-ylpiperazin-1-yl)-(thiolan-2-yl)methanone;hydrochloride
CID 120730417
(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142
[4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731304
(3-bromo-4-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729585
2-[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenoxy]acetamide
CID 120729201
(4-prop-2-enoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729059
(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-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone (CID 120729661) is [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone is O=C(c1ccc(C2SCCCS2)cc1)N1CCNCC1c1cccnc1.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The InChIKey is QSTRTOFNRMWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2/c24-19(15-4-6-16(7-5-15)20-25-11-2-12-26-20)23-10-9-22-14-18(23)17-3-1-8-21-13-17/h1,3-8,13,18,20,22H,2,9-12,14H2.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 385.56 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 120729661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).