(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone

C21H26N4OS — CID 120731821

IUPAC(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CN2CCSCC2)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C21H26N4OS/c26-21(25-9-8-23-15-20(25)19-2-1-7-22-14-19)18-5-3-17(4-6-18)16-24-10-12-27-13-11-24/h1-7,14,20,23H,8-13,15-16H2
InChIKeyIMXSUFKYMONVPE-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.42
Rot. Bonds4

About (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone

(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone (PubChem CID 120731821) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
PubChem CID120731821
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CN2CCSCC2)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C21H26N4OS/c26-21(25-9-8-23-15-20(25)19-2-1-7-22-14-19)18-5-3-17(4-6-18)16-24-10-12-27-13-11-24/h1-7,14,20,23H,8-13,15-16H2
InChIKeyIMXSUFKYMONVPE-UHFFFAOYSA-N
XLogP2.42
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
[4-(imidazol-1-ylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120730841
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729661
[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729050
2,2-dimethyl-N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 120729451
(1-benzylpiperidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731808
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120730303
[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120732288
(4-prop-2-enoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729059
2-[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenoxy]acetamide
CID 120729201
(3-chloro-5-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731063

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone?
The IUPAC name of (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone (CID 120731821) is (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone.
What is the SMILES notation for (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone?
The canonical SMILES for (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone is O=C(c1ccc(CN2CCSCC2)cc1)N1CCNCC1c1cccnc1.
What is the InChIKey of (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone?
The InChIKey is IMXSUFKYMONVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-21(25-9-8-23-15-20(25)19-2-1-7-22-14-19)18-5-3-17(4-6-18)16-24-10-12-27-13-11-24/h1-7,14,20,23H,8-13,15-16H2.
What are the key properties of (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone?
(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone has a molecular weight of 382.53 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone is sourced from PubChem (CID 120731821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).