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

C22H24FN5O3S — CID 118399080

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C22H24FN5O3S/c1-28-20(19-5-3-15(24)14(23)10-31-19)16(9-25-28)26-21(29)17-11-32-22(27-17)13-2-4-18-12(8-13)6-7-30-18/h2,4,8-9,11,14-15,19H,3,5-7,10,24H2,1H3,(H,26,29)/t14-,15-,19+/m1/s1
InChIKeyVBMFRJUOAHRISC-CLCXKQKWSA-N
MW457.53 g/mol
LogP3.25
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 118399080) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3-dihydro-1-benzofuran-5-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-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
PubChem CID118399080
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C22H24FN5O3S/c1-28-20(19-5-3-15(24)14(23)10-31-19)16(9-25-28)26-21(29)17-11-32-22(27-17)13-2-4-18-12(8-13)6-7-30-18/h2,4,8-9,11,14-15,19H,3,5-7,10,24H2,1H3,(H,26,29)/t14-,15-,19+/m1/s1
InChIKeyVBMFRJUOAHRISC-CLCXKQKWSA-N
XLogP3.25
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide with MolForge

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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-(2,3-dihydro-1-benzofuran-5-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-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide (CID 118399080) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3-dihydro-1-benzofuran-5-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-(2,3-dihydro-1-benzofuran-5-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-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3ccc4c(c3)CCO4)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-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is VBMFRJUOAHRISC-CLCXKQKWSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-28-20(19-5-3-15(24)14(23)10-31-19)16(9-25-28)26-21(29)17-11-32-22(27-17)13-2-4-18-12(8-13)6-7-30-18/h2,4,8-9,11,14-15,19H,3,5-7,10,24H2,1H3,(H,26,29)/t14-,15-,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-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.25, 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-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118399080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).