2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide

C20H20FN3O2S — CID 155495836

IUPAC2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide
SMILESNc1nc2cc(C(=O)NCC3(c4cccc(F)c4)CCOCC3)ccc2s1
InChIInChI=1S/C20H20FN3O2S/c21-15-3-1-2-14(11-15)20(6-8-26-9-7-20)12-23-18(25)13-4-5-17-16(10-13)24-19(22)27-17/h1-5,10-11H,6-9,12H2,(H2,22,24)(H,23,25)
InChIKeyXOJNJIXVPBPYRP-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.50
Rot. Bonds4

About 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide

2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 155495836) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide
PubChem CID155495836
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide
SMILESNc1nc2cc(C(=O)NCC3(c4cccc(F)c4)CCOCC3)ccc2s1
InChIInChI=1S/C20H20FN3O2S/c21-15-3-1-2-14(11-15)20(6-8-26-9-7-20)12-23-18(25)13-4-5-17-16(10-13)24-19(22)27-17/h1-5,10-11H,6-9,12H2,(H2,22,24)(H,23,25)
InChIKeyXOJNJIXVPBPYRP-UHFFFAOYSA-N
XLogP3.50
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
CID 176502841
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-fluorobenzamide
CID 112503018
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]propanamide
CID 46974939
4-acetyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 71886816
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyridine-4-carboxamide
CID 110482056
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 46976130
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729
3,4-difluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450150
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide
CID 86952712
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 52737912

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide (CID 155495836) is 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide is Nc1nc2cc(C(=O)NCC3(c4cccc(F)c4)CCOCC3)ccc2s1.
What is the InChIKey of 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is XOJNJIXVPBPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-15-3-1-2-14(11-15)20(6-8-26-9-7-20)12-23-18(25)13-4-5-17-16(10-13)24-19(22)27-17/h1-5,10-11H,6-9,12H2,(H2,22,24)(H,23,25).
What are the key properties of 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide?
2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 155495836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).