N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide

C23H23FN6O2S — CID 118399047

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3cccc4cccnc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C23H23FN6O2S/c1-30-21(19-8-7-16(25)15(24)11-32-19)17(10-27-30)28-22(31)18-12-33-23(29-18)14-6-2-4-13-5-3-9-26-20(13)14/h2-6,9-10,12,15-16,19H,7-8,11,25H2,1H3,(H,28,31)/t15-,16-,19+/m1/s1
InChIKeyYPVPIIBZFOPUMP-MDZRGWNJSA-N
MW466.54 g/mol
LogP3.86
Rot. Bonds4

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide (PubChem CID 118399047) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide
PubChem CID118399047
Molecular FormulaC23H23FN6O2S
Molecular Weight466.54 g/mol
Exact Mass466.16
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3cccc4cccnc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C23H23FN6O2S/c1-30-21(19-8-7-16(25)15(24)11-32-19)17(10-27-30)28-22(31)18-12-33-23(29-18)14-6-2-4-13-5-3-9-26-20(13)14/h2-6,9-10,12,15-16,19H,7-8,11,25H2,1H3,(H,28,31)/t15-,16-,19+/m1/s1
InChIKeyYPVPIIBZFOPUMP-MDZRGWNJSA-N
XLogP3.86
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide (CID 118399047) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3cccc4cccnc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide?
The InChIKey is YPVPIIBZFOPUMP-MDZRGWNJSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c1-30-21(19-8-7-16(25)15(24)11-32-19)17(10-27-30)28-22(31)18-12-33-23(29-18)14-6-2-4-13-5-3-9-26-20(13)14/h2-6,9-10,12,15-16,19H,7-8,11,25H2,1H3,(H,28,31)/t15-,16-,19+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-quinolin-8-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118399047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).