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

C24H29F2N5O2S — CID 90155029

IUPAC6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NCC1CCCC1F
InChIInChI=1S/C24H29F2N5O2S/c1-24(2,33)21(26)12-29-23(32)16-11-28-22(9-19(16)27-10-14-4-3-5-17(14)25)31-15-6-7-18-20(8-15)34-13-30-18/h6-9,11,13-14,17,21,33H,3-5,10,12H2,1-2H3,(H,29,32)(H2,27,28,31)/t14?,17?,21-/m1/s1
InChIKeyDIMMAJCBBLPOJQ-KDDGLUCOSA-N
MW489.59 g/mol
LogP4.82
Rot. Bonds9

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

6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 90155029) has the molecular formula C24H29F2N5O2S and a molecular weight of 489.59 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID90155029
Molecular FormulaC24H29F2N5O2S
Molecular Weight489.59 g/mol
Exact Mass489.20
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NCC1CCCC1F
InChIInChI=1S/C24H29F2N5O2S/c1-24(2,33)21(26)12-29-23(32)16-11-28-22(9-19(16)27-10-14-4-3-5-17(14)25)31-15-6-7-18-20(8-15)34-13-30-18/h6-9,11,13-14,17,21,33H,3-5,10,12H2,1-2H3,(H,29,32)(H2,27,28,31)/t14?,17?,21-/m1/s1
InChIKeyDIMMAJCBBLPOJQ-KDDGLUCOSA-N
XLogP4.82
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 90155029) is 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NCC1CCCC1F.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is DIMMAJCBBLPOJQ-KDDGLUCOSA-N. The full InChI is InChI=1S/C24H29F2N5O2S/c1-24(2,33)21(26)12-29-23(32)16-11-28-22(9-19(16)27-10-14-4-3-5-17(14)25)31-15-6-7-18-20(8-15)34-13-30-18/h6-9,11,13-14,17,21,33H,3-5,10,12H2,1-2H3,(H,29,32)(H2,27,28,31)/t14?,17?,21-/m1/s1.
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 4.82, 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)-4-[(2-fluorocyclopentyl)methylamino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 90155029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).