N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide

C18H20ClFN4O2S — CID 50965349

IUPACN-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide
SMILESCc1nc(CN2CCN(C(=O)CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cs1
InChIInChI=1S/C18H20ClFN4O2S/c1-12-21-14(11-27-12)10-23-4-6-24(7-5-23)18(26)9-17(25)22-13-2-3-16(20)15(19)8-13/h2-3,8,11H,4-7,9-10H2,1H3,(H,22,25)
InChIKeyXDTOOICZIYIGSI-UHFFFAOYSA-N
MW410.90 g/mol
LogP2.92
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide

N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide (PubChem CID 50965349) has the molecular formula C18H20ClFN4O2S and a molecular weight of 410.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide
PubChem CID50965349
Molecular FormulaC18H20ClFN4O2S
Molecular Weight410.90 g/mol
Exact Mass410.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide
SMILESCc1nc(CN2CCN(C(=O)CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cs1
InChIInChI=1S/C18H20ClFN4O2S/c1-12-21-14(11-27-12)10-23-4-6-24(7-5-23)18(26)9-17(25)22-13-2-3-16(20)15(19)8-13/h2-3,8,11H,4-7,9-10H2,1H3,(H,22,25)
InChIKeyXDTOOICZIYIGSI-UHFFFAOYSA-N
XLogP2.92
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide (CID 50965349) is N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide is Cc1nc(CN2CCN(C(=O)CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cs1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide?
The InChIKey is XDTOOICZIYIGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2S/c1-12-21-14(11-27-12)10-23-4-6-24(7-5-23)18(26)9-17(25)22-13-2-3-16(20)15(19)8-13/h2-3,8,11H,4-7,9-10H2,1H3,(H,22,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide?
N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide has a molecular weight of 410.90 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 50965349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).