2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide

C19H22FN3O2S — CID 2441480

IUPAC2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C19H22FN3O2S/c1-11(2)16(22-17(24)12-7-3-4-8-13(12)20)18(25)23-19-21-14-9-5-6-10-15(14)26-19/h3-4,7-8,11,16H,5-6,9-10H2,1-2H3,(H,22,24)(H,21,23,25)/t16-/m0/s1
InChIKeyXUFQZHPGELPOMD-INIZCTEOSA-N
MW375.47 g/mol
LogP3.55
Rot. Bonds5

About 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide

2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (PubChem CID 2441480) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
PubChem CID2441480
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C19H22FN3O2S/c1-11(2)16(22-17(24)12-7-3-4-8-13(12)20)18(25)23-19-21-14-9-5-6-10-15(14)26-19/h3-4,7-8,11,16H,5-6,9-10H2,1-2H3,(H,22,24)(H,21,23,25)/t16-/m0/s1
InChIKeyXUFQZHPGELPOMD-INIZCTEOSA-N
XLogP3.55
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (CID 2441480) is 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The InChIKey is XUFQZHPGELPOMD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-11(2)16(22-17(24)12-7-3-4-8-13(12)20)18(25)23-19-21-14-9-5-6-10-15(14)26-19/h3-4,7-8,11,16H,5-6,9-10H2,1-2H3,(H,22,24)(H,21,23,25)/t16-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide has a molecular weight of 375.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 2441480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).