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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Related Compounds

1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
CID 166698564
1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 147204301
1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 142388240
2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide
CID 167076127
[2-[6-chloro-8-fluoro-3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-7-yl]-3-methyl-6-(methylamino)phenyl] formate
CID 139294811
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514382
7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 159098898
2-(2,6-dichlorophenyl)-3-methylpyridine
CID 118841939
1-[4-[6-chloro-8-fluoro-7-(3-methyl-2H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019071

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).