3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

C20H20FN3O2S — CID 122572705

IUPAC3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESNc1nc2c(F)cc(-c3cccc(C(=O)N[C@H]4CCCC[C@@H]4O)c3)cc2s1
InChIInChI=1S/C20H20FN3O2S/c21-14-9-13(10-17-18(14)24-20(22)27-17)11-4-3-5-12(8-11)19(26)23-15-6-1-2-7-16(15)25/h3-5,8-10,15-16,25H,1-2,6-7H2,(H2,22,24)(H,23,26)/t15-,16-/m0/s1
InChIKeyYCFFCVNUWSBXCC-HOTGVXAUSA-N
MW385.46 g/mol
LogP3.72
Rot. Bonds3

About 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (PubChem CID 122572705) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
PubChem CID122572705
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESNc1nc2c(F)cc(-c3cccc(C(=O)N[C@H]4CCCC[C@@H]4O)c3)cc2s1
InChIInChI=1S/C20H20FN3O2S/c21-14-9-13(10-17-18(14)24-20(22)27-17)11-4-3-5-12(8-11)19(26)23-15-6-1-2-7-16(15)25/h3-5,8-10,15-16,25H,1-2,6-7H2,(H2,22,24)(H,23,26)/t15-,16-/m0/s1
InChIKeyYCFFCVNUWSBXCC-HOTGVXAUSA-N
XLogP3.72
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide with MolForge

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Related Compounds

2-amino-N-(2-hydroxycyclohexyl)-1,3-benzothiazole-6-carboxamide
CID 65349358
3-amino-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 107211397
3-[3-(dimethylamino)phenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 118768379
3-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 40605325
N-[(1R,2R)-2-hydroxycyclohexyl]-3-(2H-tetrazol-5-yl)benzamide
CID 102739177
8-fluoro-4-formyl-N-(2-hydroxycyclohexyl)quinoline-2-carboxamide
CID 123738490
3-(2-aminoethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 107211868
3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 40546214
3-hydroxy-N-(2-hydroxycycloheptyl)benzamide
CID 113394806
2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 65349750
2-amino-N-(2-ethylcyclohexyl)-1,3-benzothiazole-6-carboxamide
CID 65349674
2-fluoro-6-hydroxy-N-(2-hydroxycyclohexyl)benzamide
CID 104920401

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The IUPAC name of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (CID 122572705) is 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is Nc1nc2c(F)cc(-c3cccc(C(=O)N[C@H]4CCCC[C@@H]4O)c3)cc2s1.
What is the InChIKey of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The InChIKey is YCFFCVNUWSBXCC-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-14-9-13(10-17-18(14)24-20(22)27-17)11-4-3-5-12(8-11)19(26)23-15-6-1-2-7-16(15)25/h3-5,8-10,15-16,25H,1-2,6-7H2,(H2,22,24)(H,23,26)/t15-,16-/m0/s1.
What are the key properties of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide has a molecular weight of 385.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is sourced from PubChem (CID 122572705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).