N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

C18H17ClFN5OS — CID 3957059

IUPACN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)NN=Cc2c(C)nn(Cc3ccc(F)cc3)c2Cl)cs1
InChIInChI=1S/C18H17ClFN5OS/c1-11-16(8-21-23-17(26)7-15-10-27-12(2)22-15)18(19)25(24-11)9-13-3-5-14(20)6-4-13/h3-6,8,10H,7,9H2,1-2H3,(H,23,26)
InChIKeyPMTLHZJXTAGPLP-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.49
Rot. Bonds6

About N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (PubChem CID 3957059) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
PubChem CID3957059
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC NameN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)NN=Cc2c(C)nn(Cc3ccc(F)cc3)c2Cl)cs1
InChIInChI=1S/C18H17ClFN5OS/c1-11-16(8-21-23-17(26)7-15-10-27-12(2)22-15)18(19)25(24-11)9-13-3-5-14(20)6-4-13/h3-6,8,10H,7,9H2,1-2H3,(H,23,26)
InChIKeyPMTLHZJXTAGPLP-UHFFFAOYSA-N
XLogP3.49
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
N-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463792
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
N-[(2,6-dichlorophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 5106080
N-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-fluorobenzamide
CID 9235281
1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea
CID 4013966
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2635605
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide
CID 6892777
1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3970905
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-[(4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4007901

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (CID 3957059) is N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is Cc1nc(CC(=O)NN=Cc2c(C)nn(Cc3ccc(F)cc3)c2Cl)cs1.
What is the InChIKey of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is PMTLHZJXTAGPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c1-11-16(8-21-23-17(26)7-15-10-27-12(2)22-15)18(19)25(24-11)9-13-3-5-14(20)6-4-13/h3-6,8,10H,7,9H2,1-2H3,(H,23,26).
What are the key properties of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 405.89 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 3957059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).