[4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

C21H26N3OS2+ — CID 9226669

IUPAC[4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C21H25N3OS2/c25-20(18-2-4-19(5-3-18)21-26-14-1-15-27-21)24-12-10-23(11-13-24)16-17-6-8-22-9-7-17/h2-9,21H,1,10-16H2/p+1
InChIKeySTJJLQWZOJIGEO-UHFFFAOYSA-O
MW400.59 g/mol
LogP2.49
Rot. Bonds4

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

[4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9226669) has the molecular formula C21H26N3OS2+ and a molecular weight of 400.59 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9226669
Molecular FormulaC21H26N3OS2+
Molecular Weight400.59 g/mol
Exact Mass400.15
IUPAC Name[4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C21H25N3OS2/c25-20(18-2-4-19(5-3-18)21-26-14-1-15-27-21)24-12-10-23(11-13-24)16-17-6-8-22-9-7-17/h2-9,21H,1,10-16H2/p+1
InChIKeySTJJLQWZOJIGEO-UHFFFAOYSA-O
XLogP2.49
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226069
[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 4741479
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone
CID 86998562
[4-(1,3-dithian-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18230696
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one
CID 9226697

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9226669) is [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1ccc(C2SCCCS2)cc1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is STJJLQWZOJIGEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3OS2/c25-20(18-2-4-19(5-3-18)21-26-14-1-15-27-21)24-12-10-23(11-13-24)16-17-6-8-22-9-7-17/h2-9,21H,1,10-16H2/p+1.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
[4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 400.59 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9226669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).