cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide

C21H21FN3O3S+ — CID 156743734

IUPACcis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@@H](C(=O)NC2Sc3c(ccc4cc(F)ccc34)[N+]2=O)C1
InChIInChI=1S/C21H20FN3O3S/c1-2-18(26)23-15-5-3-4-13(11-15)20(27)24-21-25(28)17-9-6-12-10-14(22)7-8-16(12)19(17)29-21/h2,6-10,13,15,21H,1,3-5,11H2,(H-,23,24,26,27)/p+1/t13-,15+,21?/m1/s1
InChIKeyRHHGLODUDKAIPJ-DGKHWBLGSA-O
MW414.48 g/mol
LogP3.76
Rot. Bonds4

About cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide

cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide (PubChem CID 156743734) has the molecular formula C21H21FN3O3S+ and a molecular weight of 414.48 g/mol. Its IUPAC name is cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide
PubChem CID156743734
Molecular FormulaC21H21FN3O3S+
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Namecis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@@H](C(=O)NC2Sc3c(ccc4cc(F)ccc34)[N+]2=O)C1
InChIInChI=1S/C21H20FN3O3S/c1-2-18(26)23-15-5-3-4-13(11-15)20(27)24-21-25(28)17-9-6-12-10-14(22)7-8-16(12)19(17)29-21/h2,6-10,13,15,21H,1,3-5,11H2,(H-,23,24,26,27)/p+1/t13-,15+,21?/m1/s1
InChIKeyRHHGLODUDKAIPJ-DGKHWBLGSA-O
XLogP3.76
TPSA78.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide
CID 164944836
N-[3-(5-fluoro-2-prop-1-en-2-ylphenoxy)cyclohexyl]prop-2-enamide
CID 176701236
cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 95362904
N-[(1S,3S)-3-(cyclopropylcarbamoyl)cyclohexyl]-5-fluoro-2-hydroxybenzamide
CID 96562007
2,6-difluoronaphthalen-1-ol;prop-2-enoic acid
CID 175546672
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)prop-2-enamide
CID 20727724
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]prop-2-enamide
CID 146109434
cis-(1R,3S)-N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 176701112
N-cyclodecylprop-2-enamide
CID 18400354
trans-(1R,3R)-N-[(2-ethoxyphenyl)methyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 172890031
4-(2,4-difluorophenoxy)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide
CID 86961034

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide (CID 156743734) is cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide is C=CC(=O)N[C@H]1CCC[C@@H](C(=O)NC2Sc3c(ccc4cc(F)ccc34)[N+]2=O)C1.
What is the InChIKey of cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide?
The InChIKey is RHHGLODUDKAIPJ-DGKHWBLGSA-O. The full InChI is InChI=1S/C21H20FN3O3S/c1-2-18(26)23-15-5-3-4-13(11-15)20(27)24-21-25(28)17-9-6-12-10-14(22)7-8-16(12)19(17)29-21/h2,6-10,13,15,21H,1,3-5,11H2,(H-,23,24,26,27)/p+1/t13-,15+,21?/m1/s1.
What are the key properties of cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide?
cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)-3-(prop-2-enoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 156743734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).