4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide

C19H17Cl2F2N5O2S — CID 87378025

IUPAC4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide
SMILESCC(=O)NCCCC(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C19H17Cl2F2N5O2S/c1-10(29)24-7-3-6-16(30)26-19-25-9-15(31-19)14-8-13(18(22)23)27-28(14)17-11(20)4-2-5-12(17)21/h2,4-5,8-9,18H,3,6-7H2,1H3,(H,24,29)(H,25,26,30)
InChIKeyBPFHKQYVXFJJJW-UHFFFAOYSA-N
MW488.35 g/mol
LogP5.09
Rot. Bonds8

About 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide

4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide (PubChem CID 87378025) has the molecular formula C19H17Cl2F2N5O2S and a molecular weight of 488.35 g/mol. Its IUPAC name is 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide
PubChem CID87378025
Molecular FormulaC19H17Cl2F2N5O2S
Molecular Weight488.35 g/mol
Exact Mass487.04
IUPAC Name4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide
SMILESCC(=O)NCCCC(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C19H17Cl2F2N5O2S/c1-10(29)24-7-3-6-16(30)26-19-25-9-15(31-19)14-8-13(18(22)23)27-28(14)17-11(20)4-2-5-12(17)21/h2,4-5,8-9,18H,3,6-7H2,1H3,(H,24,29)(H,25,26,30)
InChIKeyBPFHKQYVXFJJJW-UHFFFAOYSA-N
XLogP5.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.35
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

LIMKi3
CID 56965901
Bms-3
CID 73265272
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]acetamide
CID 25106921
N-[5-[3-(difluoromethyl)-1-[4-(prop-2-enoylamino)phenyl]pyrazol-5-yl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 178321236
N-[5-[2-(2,6-dichlorophenyl)-5-(difluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]-2-pyrrolidin-2-ylacetamide
CID 53339310
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 52636237
N-[5-[3-(difluoromethyl)-1-[4-(prop-2-enoylamino)phenyl]pyrazol-5-yl]-1,3-thiazol-2-yl]-N,2-dimethylpropanamide
CID 178321234
(S)-N-(5-(1-(2,6-dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)-2-(pyrrolidin-2-yl)acetamide
CID 53303983
N-(5-(1-(2,6-Dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)butyramide
CID 53339309
N-(5-(1-(2,6-Dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)-4-(dimethylamino)butanamide
CID 53339311
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 68072488
5-(1-(2,6-Dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-amine
CID 86677583

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide (CID 87378025) is 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide is CC(=O)NCCCC(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1.
What is the InChIKey of 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide?
The InChIKey is BPFHKQYVXFJJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F2N5O2S/c1-10(29)24-7-3-6-16(30)26-19-25-9-15(31-19)14-8-13(18(22)23)27-28(14)17-11(20)4-2-5-12(17)21/h2,4-5,8-9,18H,3,6-7H2,1H3,(H,24,29)(H,25,26,30).
What are the key properties of 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide?
4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide has a molecular weight of 488.35 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 87378025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).