(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C21H23FN4O4S — CID 125167765

IUPAC(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCN1CCOCC1)C2)c1cccc(F)c1
InChIInChI=1S/C21H23FN4O4S/c22-15-3-1-2-13(10-15)20(29)25-21-24-16-11-14(12-17(27)18(16)31-21)19(28)23-4-5-26-6-8-30-9-7-26/h1-3,10,14H,4-9,11-12H2,(H,23,28)(H,24,25,29)/t14-/m0/s1
InChIKeyDYGGLZHAKCSQCI-AWEZNQCLSA-N
MW446.50 g/mol
LogP1.73
Rot. Bonds6

About (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 125167765) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID125167765
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCN1CCOCC1)C2)c1cccc(F)c1
InChIInChI=1S/C21H23FN4O4S/c22-15-3-1-2-13(10-15)20(29)25-21-24-16-11-14(12-17(27)18(16)31-21)19(28)23-4-5-26-6-8-30-9-7-26/h1-3,10,14H,4-9,11-12H2,(H,23,28)(H,24,25,29)/t14-/m0/s1
InChIKeyDYGGLZHAKCSQCI-AWEZNQCLSA-N
XLogP1.73
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide
CID 125161937
3-fluoro-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 48581644
2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45199691
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 25390449
2-(furan-2-carbonylamino)-7-oxo-N-(3-propan-2-yloxypropyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45169454
N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45220222
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
(3-fluorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073665
(5S)-2-[(2-chloro-6-fluorobenzoyl)amino]-7-oxo-N-[(2S)-1-thiophen-3-ylpropan-2-yl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42373254
4-N-(2,4-difluorophenyl)-1-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045931

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 125167765) is (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCN1CCOCC1)C2)c1cccc(F)c1.
What is the InChIKey of (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is DYGGLZHAKCSQCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c22-15-3-1-2-13(10-15)20(29)25-21-24-16-11-14(12-17(27)18(16)31-21)19(28)23-4-5-26-6-8-30-9-7-26/h1-3,10,14H,4-9,11-12H2,(H,23,28)(H,24,25,29)/t14-/m0/s1.
What are the key properties of (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 125167765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).