6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide

C22H28FN5O2S — CID 123832047

IUPAC6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide
SMILESCC(C)CNc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)C(C)(C)O
InChIInChI=1S/C22H28FN5O2S/c1-13(2)9-24-17-8-20(28-14-5-6-16-18(7-14)31-12-27-16)25-10-15(17)21(29)26-11-19(23)22(3,4)30/h5-8,10,12-13,19,30H,9,11H2,1-4H3,(H,26,29)(H2,24,25,28)
InChIKeyWUPDWPZSYMOSTB-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.34
Rot. Bonds9

About 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide (PubChem CID 123832047) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide
PubChem CID123832047
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide
SMILESCC(C)CNc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)C(C)(C)O
InChIInChI=1S/C22H28FN5O2S/c1-13(2)9-24-17-8-20(28-14-5-6-16-18(7-14)31-12-27-16)25-10-15(17)21(29)26-11-19(23)22(3,4)30/h5-8,10,12-13,19,30H,9,11H2,1-4H3,(H,26,29)(H2,24,25,28)
InChIKeyWUPDWPZSYMOSTB-UHFFFAOYSA-N
XLogP4.34
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methylpropylamino)pyridine-3-carboxamide
CID 118410802
6-(1,3-benzothiazol-6-ylamino)-4-(2,2-difluoropropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 123773113
6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(1,1,1-trifluoropropan-2-ylamino)pyridine-3-carboxamide
CID 123318265
6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155340
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
CID 90155005
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxycyclopentyl)amino]pyridine-3-carboxamide
CID 90155180
6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxycyclopentyl)amino]pyridine-3-carboxamide
CID 123548518
4-[(4-acetamido-1-bicyclo[2.2.1]heptanyl)amino]-6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 123503576
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide
CID 90155089
4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 123928335
6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155078
4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide
CID 90155301

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide (CID 123832047) is 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide is CC(C)CNc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)C(C)(C)O.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide?
The InChIKey is WUPDWPZSYMOSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c1-13(2)9-24-17-8-20(28-14-5-6-16-18(7-14)31-12-27-16)25-10-15(17)21(29)26-11-19(23)22(3,4)30/h5-8,10,12-13,19,30H,9,11H2,1-4H3,(H,26,29)(H2,24,25,28).
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123832047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).