4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol

C26H25ClFN3OS — CID 146289771

IUPAC4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol
SMILESC=CCN1C[C@H](C)N(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C26H25ClFN3OS/c1-4-9-30-13-15(2)31(16(3)14-30)26-21-12-22(27)23(24(28)25(21)29-33-26)20-11-18(32)10-17-7-5-6-8-19(17)20/h4-8,10-12,15-16,32H,1,9,13-14H2,2-3H3/t15-,16-/m0/s1
InChIKeyFLJCGFRVMXOEDO-HOTGVXAUSA-N
MW482.02 g/mol
LogP6.70
Rot. Bonds4

About 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol

4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol (PubChem CID 146289771) has the molecular formula C26H25ClFN3OS and a molecular weight of 482.02 g/mol. Its IUPAC name is 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol
PubChem CID146289771
Molecular FormulaC26H25ClFN3OS
Molecular Weight482.02 g/mol
Exact Mass481.14
IUPAC Name4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol
SMILESC=CCN1C[C@H](C)N(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C26H25ClFN3OS/c1-4-9-30-13-15(2)31(16(3)14-30)26-21-12-22(27)23(24(28)25(21)29-33-26)20-11-18(32)10-17-7-5-6-8-19(17)20/h4-8,10-12,15-16,32H,1,9,13-14H2,2-3H3/t15-,16-/m0/s1
InChIKeyFLJCGFRVMXOEDO-HOTGVXAUSA-N
XLogP6.70
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-(prop-2-enoxymethyl)piperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol
CID 142388241
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
N-[(2R,3S)-1-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-methylazetidin-3-yl]prop-2-enamide
CID 135175870
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
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-[4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]-2-methylidenepentan-1-one
CID 135165602
1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 158290366
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
4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170086937
5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole
CID 167075241
4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 153177586
4-[5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazine-1-carboxylic acid
CID 135148754

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol?
The IUPAC name of 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol (CID 146289771) is 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol?
The canonical SMILES for 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol is C=CCN1C[C@H](C)N(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol?
The InChIKey is FLJCGFRVMXOEDO-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H25ClFN3OS/c1-4-9-30-13-15(2)31(16(3)14-30)26-21-12-22(27)23(24(28)25(21)29-33-26)20-11-18(32)10-17-7-5-6-8-19(17)20/h4-8,10-12,15-16,32H,1,9,13-14H2,2-3H3/t15-,16-/m0/s1.
What are the key properties of 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol?
4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol has a molecular weight of 482.02 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-[(2S,6S)-2,6-dimethyl-4-prop-2-enylpiperazin-1-yl]-7-fluoro-2,1-benzothiazol-6-yl]naphthalen-2-ol is sourced from PubChem (CID 146289771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).