1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C25H23ClFN3O2S — CID 147204301

IUPAC1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2N)C[C@@H]1C
InChIInChI=1S/C25H23ClFN3O2S/c1-3-21(32)30-9-8-29(13-14(30)2)25(33)19-12-20(26)22(23(27)24(19)28)18-11-16(31)10-15-6-4-5-7-17(15)18/h3-7,10-12,14,31H,1,8-9,13,28H2,2H3/t14-/m0/s1
InChIKeyAMGDYNCSKXAPBC-AWEZNQCLSA-N
MW484.00 g/mol
LogP4.98
Rot. Bonds3

About 1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 147204301) has the molecular formula C25H23ClFN3O2S and a molecular weight of 484.00 g/mol. Its IUPAC name is 1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID147204301
Molecular FormulaC25H23ClFN3O2S
Molecular Weight484.00 g/mol
Exact Mass483.12
IUPAC Name1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2N)C[C@@H]1C
InChIInChI=1S/C25H23ClFN3O2S/c1-3-21(32)30-9-8-29(13-14(30)2)25(33)19-12-20(26)22(23(27)24(19)28)18-11-16(31)10-15-6-4-5-7-17(15)18/h3-7,10-12,14,31H,1,8-9,13,28H2,2H3/t14-/m0/s1
InChIKeyAMGDYNCSKXAPBC-AWEZNQCLSA-N
XLogP4.98
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.98
H-Bond Donors ≤ 52
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-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
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-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165523
6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
CID 166816496
1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 135148882
1-[(2R,3R)-1-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-methylazetidin-3-yl]but-3-en-2-one
CID 147434536
1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
CID 167076056
1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 160803631
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
1-[4-[6-chloro-2-[(1-ethylpyrrolidin-3-yl)amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328463
1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 162462998

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2N)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is AMGDYNCSKXAPBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23ClFN3O2S/c1-3-21(32)30-9-8-29(13-14(30)2)25(33)19-12-20(26)22(23(27)24(19)28)18-11-16(31)10-15-6-4-5-7-17(15)18/h3-7,10-12,14,31H,1,8-9,13,28H2,2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 484.00 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 147204301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).