6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide

C23H28FN5O3S — CID 90155005

IUPAC6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCOCC1
InChIInChI=1S/C23H28FN5O3S/c1-23(2,31)20(24)12-26-22(30)16-11-25-21(10-18(16)28-14-5-7-32-8-6-14)29-15-3-4-17-19(9-15)33-13-27-17/h3-4,9-11,13-14,20,31H,5-8,12H2,1-2H3,(H,26,30)(H2,25,28,29)/t20-/m1/s1
InChIKeyDGZWRDBFZFNBCR-HXUWFJFHSA-N
MW473.57 g/mol
LogP3.86
Rot. Bonds8

About 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 90155005) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID90155005
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCOCC1
InChIInChI=1S/C23H28FN5O3S/c1-23(2,31)20(24)12-26-22(30)16-11-25-21(10-18(16)28-14-5-7-32-8-6-14)29-15-3-4-17-19(9-15)33-13-27-17/h3-4,9-11,13-14,20,31H,5-8,12H2,1-2H3,(H,26,30)(H2,25,28,29)/t20-/m1/s1
InChIKeyDGZWRDBFZFNBCR-HXUWFJFHSA-N
XLogP3.86
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 90155005) is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCOCC1.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is DGZWRDBFZFNBCR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-23(2,31)20(24)12-26-22(30)16-11-25-21(10-18(16)28-14-5-7-32-8-6-14)29-15-3-4-17-19(9-15)33-13-27-17/h3-4,9-11,13-14,20,31H,5-8,12H2,1-2H3,(H,26,30)(H2,25,28,29)/t20-/m1/s1.
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).