4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide

C23H28FN5O3S — CID 90155576

IUPAC4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3[nH]c(=O)sc3c2)cc1NC1CCCC1
InChIInChI=1S/C23H28FN5O3S/c1-23(2,32)19(24)12-26-21(30)15-11-25-20(10-17(15)27-13-5-3-4-6-13)28-14-7-8-16-18(9-14)33-22(31)29-16/h7-11,13,19,32H,3-6,12H2,1-2H3,(H,26,30)(H,29,31)(H2,25,27,28)/t19-/m1/s1
InChIKeyNXSGFKQTHWWPDL-LJQANCHMSA-N
MW473.57 g/mol
LogP3.92
Rot. Bonds8

About 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide

4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide (PubChem CID 90155576) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide
PubChem CID90155576
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3[nH]c(=O)sc3c2)cc1NC1CCCC1
InChIInChI=1S/C23H28FN5O3S/c1-23(2,32)19(24)12-26-21(30)15-11-25-20(10-17(15)27-13-5-3-4-6-13)28-14-7-8-16-18(9-14)33-22(31)29-16/h7-11,13,19,32H,3-6,12H2,1-2H3,(H,26,30)(H,29,31)(H2,25,27,28)/t19-/m1/s1
InChIKeyNXSGFKQTHWWPDL-LJQANCHMSA-N
XLogP3.92
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide (CID 90155576) is 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3[nH]c(=O)sc3c2)cc1NC1CCCC1.
What is the InChIKey of 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide?
The InChIKey is NXSGFKQTHWWPDL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-23(2,32)19(24)12-26-21(30)15-11-25-20(10-17(15)27-13-5-3-4-6-13)28-14-7-8-16-18(9-14)33-22(31)29-16/h7-11,13,19,32H,3-6,12H2,1-2H3,(H,26,30)(H,29,31)(H2,25,27,28)/t19-/m1/s1.
What are the key properties of 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide?
4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 90155576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).