N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H27FN6O5S — CID 129297531

IUPACN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O
InChIInChI=1S/C23H27FN6O5S/c1-23(2,32)20(24)14-29-13-15-10-17(27-22(31)16-12-26-30-5-3-4-25-21(16)30)18(11-19(15)36(29,33)34)28-6-8-35-9-7-28/h3-5,10-12,20,32H,6-9,13-14H2,1-2H3,(H,27,31)/t20-/m1/s1
InChIKeyIJFSSJNDQGCBGQ-HXUWFJFHSA-N
MW518.57 g/mol
LogP1.43
Rot. Bonds6

About N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297531) has the molecular formula C23H27FN6O5S and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297531
Molecular FormulaC23H27FN6O5S
Molecular Weight518.57 g/mol
Exact Mass518.17
IUPAC NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O
InChIInChI=1S/C23H27FN6O5S/c1-23(2,32)20(24)14-29-13-15-10-17(27-22(31)16-12-26-30-5-3-4-25-21(16)30)18(11-19(15)36(29,33)34)28-6-8-35-9-7-28/h3-5,10-12,20,32H,6-9,13-14H2,1-2H3,(H,27,31)/t20-/m1/s1
InChIKeyIJFSSJNDQGCBGQ-HXUWFJFHSA-N
XLogP1.43
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297531) is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O.
What is the InChIKey of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IJFSSJNDQGCBGQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27FN6O5S/c1-23(2,32)20(24)14-29-13-15-10-17(27-22(31)16-12-26-30-5-3-4-25-21(16)30)18(11-19(15)36(29,33)34)28-6-8-35-9-7-28/h3-5,10-12,20,32H,6-9,13-14H2,1-2H3,(H,27,31)/t20-/m1/s1.
What are the key properties of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1,1-dioxo-3H-1,2-benzothiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).