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

C20H22FN5O2S — CID 90072513

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccccc3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C20H22FN5O2S/c1-26-18(17-8-7-14(22)13(21)10-28-17)15(9-23-26)24-19(27)16-11-29-20(25-16)12-5-3-2-4-6-12/h2-6,9,11,13-14,17H,7-8,10,22H2,1H3,(H,24,27)/t13-,14-,17+/m1/s1
InChIKeyBHSYQEKZZGPMNN-CPUCHLNUSA-N
MW415.49 g/mol
LogP3.31
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 90072513) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID90072513
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccccc3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C20H22FN5O2S/c1-26-18(17-8-7-14(22)13(21)10-28-17)15(9-23-26)24-19(27)16-11-29-20(25-16)12-5-3-2-4-6-12/h2-6,9,11,13-14,17H,7-8,10,22H2,1H3,(H,24,27)/t13-,14-,17+/m1/s1
InChIKeyBHSYQEKZZGPMNN-CPUCHLNUSA-N
XLogP3.31
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-phenyl-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-phenyl-1,3-thiazole-4-carboxamide (CID 90072513) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-phenyl-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-phenyl-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-phenyl-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3ccccc3)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-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is BHSYQEKZZGPMNN-CPUCHLNUSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-26-18(17-8-7-14(22)13(21)10-28-17)15(9-23-26)24-19(27)16-11-29-20(25-16)12-5-3-2-4-6-12/h2-6,9,11,13-14,17H,7-8,10,22H2,1H3,(H,24,27)/t13-,14-,17+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).