1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one

C20H20ClFN4OS — CID 167076056

IUPAC1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3ncccc3C)c(F)c2N)CC1
InChIInChI=1S/C20H20ClFN4OS/c1-3-15(27)25-7-9-26(10-8-25)20(28)13-11-14(21)16(17(22)18(13)23)19-12(2)5-4-6-24-19/h3-6,11H,1,7-10,23H2,2H3
InChIKeyAEQBRYPXCKXBMR-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.44
Rot. Bonds3

About 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167076056) has the molecular formula C20H20ClFN4OS and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID167076056
Molecular FormulaC20H20ClFN4OS
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC Name1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3ncccc3C)c(F)c2N)CC1
InChIInChI=1S/C20H20ClFN4OS/c1-3-15(27)25-7-9-26(10-8-25)20(28)13-11-14(21)16(17(22)18(13)23)19-12(2)5-4-6-24-19/h3-6,11H,1,7-10,23H2,2H3
InChIKeyAEQBRYPXCKXBMR-UHFFFAOYSA-N
XLogP3.44
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one (CID 167076056) is 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3ncccc3C)c(F)c2N)CC1.
What is the InChIKey of 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AEQBRYPXCKXBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4OS/c1-3-15(27)25-7-9-26(10-8-25)20(28)13-11-14(21)16(17(22)18(13)23)19-12(2)5-4-6-24-19/h3-6,11H,1,7-10,23H2,2H3.
What are the key properties of 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 418.93 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167076056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).