1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one

C18H22Cl2N4OS — CID 168583526

IUPAC1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc(NCc3cnc(Cl)s3)cc2Cl)CC1
InChIInChI=1S/C18H22Cl2N4OS/c1-2-3-17(25)24-8-6-23(7-9-24)16-5-4-13(10-15(16)19)21-11-14-12-22-18(20)26-14/h4-5,10,12,21H,2-3,6-9,11H2,1H3
InChIKeyKVQNEDMVKQFYNF-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.51
Rot. Bonds6

About 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one

1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one (PubChem CID 168583526) has the molecular formula C18H22Cl2N4OS and a molecular weight of 413.37 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one
PubChem CID168583526
Molecular FormulaC18H22Cl2N4OS
Molecular Weight413.37 g/mol
Exact Mass412.09
IUPAC Name1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc(NCc3cnc(Cl)s3)cc2Cl)CC1
InChIInChI=1S/C18H22Cl2N4OS/c1-2-3-17(25)24-8-6-23(7-9-24)16-5-4-13(10-15(16)19)21-11-14-12-22-18(20)26-14/h4-5,10,12,21H,2-3,6-9,11H2,1H3
InChIKeyKVQNEDMVKQFYNF-UHFFFAOYSA-N
XLogP4.51
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Piperazine amide, 6b
CID 44236960
N'-(3-Chloro-4-fluorophenyl)-N-methyl-N-[1-(1,3-thiazol-2-YL)ethyl]succinamide
CID 50974207
N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-thiazole-5-carboxamide
CID 164636035
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316801
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316802
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316805
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142419877
N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 142420034
N-(3-chloro-4-fluorophenyl)-2-[3-(diethylamino)propyl]-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 142420057
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420200
N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 142420273
N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 142420286

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one (CID 168583526) is 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2ccc(NCc3cnc(Cl)s3)cc2Cl)CC1.
What is the InChIKey of 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is KVQNEDMVKQFYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4OS/c1-2-3-17(25)24-8-6-23(7-9-24)16-5-4-13(10-15(16)19)21-11-14-12-22-18(20)26-14/h4-5,10,12,21H,2-3,6-9,11H2,1H3.
What are the key properties of 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one?
1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 413.37 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 168583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).