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

C21H25F2N5O2S — CID 90155107

IUPAC6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)(F)C(C)(C)O
InChIInChI=1S/C21H25F2N5O2S/c1-12(2)27-16-8-18(28-13-5-6-15-17(7-13)31-11-26-15)24-9-14(16)19(29)25-10-21(22,23)20(3,4)30/h5-9,11-12,30H,10H2,1-4H3,(H,25,29)(H2,24,27,28)
InChIKeyLEQZMPAGYNROEK-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.39
Rot. Bonds8

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

6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 90155107) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID90155107
Molecular FormulaC21H25F2N5O2S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)(F)C(C)(C)O
InChIInChI=1S/C21H25F2N5O2S/c1-12(2)27-16-8-18(28-13-5-6-15-17(7-13)31-11-26-15)24-9-14(16)19(29)25-10-21(22,23)20(3,4)30/h5-9,11-12,30H,10H2,1-4H3,(H,25,29)(H2,24,27,28)
InChIKeyLEQZMPAGYNROEK-UHFFFAOYSA-N
XLogP4.39
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.39
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)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 90155107) is 6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)(F)C(C)(C)O.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is LEQZMPAGYNROEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-12(2)27-16-8-18(28-13-5-6-15-17(7-13)31-11-26-15)24-9-14(16)19(29)25-10-21(22,23)20(3,4)30/h5-9,11-12,30H,10H2,1-4H3,(H,25,29)(H2,24,27,28).
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 4.39, 8 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-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).