N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C19H19F2N5O2S — CID 154676015

IUPACN-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2C[C@H](Oc3ncnc4cc(F)c(F)cc34)C[C@@H]2C)s1
InChIInChI=1S/C19H19F2N5O2S/c1-10-3-12(7-26(10)8-13-6-22-19(29-13)25-11(2)27)28-18-14-4-15(20)16(21)5-17(14)23-9-24-18/h4-6,9-10,12H,3,7-8H2,1-2H3,(H,22,25,27)/t10-,12+/m0/s1
InChIKeyBCHBVTOELIBJFH-CMPLNLGQSA-N
MW419.46 g/mol
LogP3.36
Rot. Bonds5

About N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 154676015) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID154676015
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2C[C@H](Oc3ncnc4cc(F)c(F)cc34)C[C@@H]2C)s1
InChIInChI=1S/C19H19F2N5O2S/c1-10-3-12(7-26(10)8-13-6-22-19(29-13)25-11(2)27)28-18-14-4-15(20)16(21)5-17(14)23-9-24-18/h4-6,9-10,12H,3,7-8H2,1-2H3,(H,22,25,27)/t10-,12+/m0/s1
InChIKeyBCHBVTOELIBJFH-CMPLNLGQSA-N
XLogP3.36
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 154676015) is N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2C[C@H](Oc3ncnc4cc(F)c(F)cc34)C[C@@H]2C)s1.
What is the InChIKey of N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is BCHBVTOELIBJFH-CMPLNLGQSA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c1-10-3-12(7-26(10)8-13-6-22-19(29-13)25-11(2)27)28-18-14-4-15(20)16(21)5-17(14)23-9-24-18/h4-6,9-10,12H,3,7-8H2,1-2H3,(H,22,25,27)/t10-,12+/m0/s1.
What are the key properties of N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 419.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S,4R)-4-(6,7-difluoroquinazolin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 154676015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).