1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

C14H20ClN3OS2 — CID 120731635

IUPAC1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CSCCS1)N1CCNCC1c1cccnc1
InChIInChI=1S/C14H19N3OS2.ClH/c18-14(13-10-19-6-7-20-13)17-5-4-16-9-12(17)11-2-1-3-15-8-11;/h1-3,8,12-13,16H,4-7,9-10H2;1H
InChIKeyYDBCKVDWVDPTSC-UHFFFAOYSA-N
MW345.92 g/mol
LogP1.82
Rot. Bonds2

About 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120731635) has the molecular formula C14H20ClN3OS2 and a molecular weight of 345.92 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120731635
Molecular FormulaC14H20ClN3OS2
Molecular Weight345.92 g/mol
Exact Mass345.07
IUPAC Name1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CSCCS1)N1CCNCC1c1cccnc1
InChIInChI=1S/C14H19N3OS2.ClH/c18-14(13-10-19-6-7-20-13)17-5-4-16-9-12(17)11-2-1-3-15-8-11;/h1-3,8,12-13,16H,4-7,9-10H2;1H
InChIKeyYDBCKVDWVDPTSC-UHFFFAOYSA-N
XLogP1.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.92
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-pyridin-3-ylpiperazin-1-yl)-(thiolan-2-yl)methanone;hydrochloride
CID 120730417
[2-(3-chlorophenyl)piperazin-1-yl]-(1,4-dithian-2-yl)methanone;hydrochloride
CID 120803118
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
(4R)-4-(2-pyridin-3-ylpiperazine-1-carbonyl)-1,3-thiazolidin-2-one
CID 120732061
(2-pyridin-3-ylpiperazin-1-yl)-thiophen-2-ylmethanone;hydrochloride
CID 120729292
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729661
(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 120731821
(2-pyridin-3-ylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 120730091
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
oxan-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729798
1,4-dithian-2-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119473247
3-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazolidin-2-one
CID 120731146

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (CID 120731635) is 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is Cl.O=C(C1CSCCS1)N1CCNCC1c1cccnc1.
What is the InChIKey of 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is YDBCKVDWVDPTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2.ClH/c18-14(13-10-19-6-7-20-13)17-5-4-16-9-12(17)11-2-1-3-15-8-11;/h1-3,8,12-13,16H,4-7,9-10H2;1H.
What are the key properties of 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 345.92 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120731635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).