N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C17H21F2N5OS — CID 139500155

IUPACN-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC[C@H](Cc3ncc(C(F)F)cn3)C2)s1
InChIInChI=1S/C17H21F2N5OS/c1-11(25)23-17-22-8-14(26-17)10-24-4-2-3-12(9-24)5-15-20-6-13(7-21-15)16(18)19/h6-8,12,16H,2-5,9-10H2,1H3,(H,22,23,25)/t12-/m1/s1
InChIKeyXEEUUMYQQNXUGS-GFCCVEGCSA-N
MW381.45 g/mol
LogP3.28
Rot. Bonds6

About N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 139500155) has the molecular formula C17H21F2N5OS and a molecular weight of 381.45 g/mol. Its IUPAC name is N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID139500155
Molecular FormulaC17H21F2N5OS
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC NameN-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC[C@H](Cc3ncc(C(F)F)cn3)C2)s1
InChIInChI=1S/C17H21F2N5OS/c1-11(25)23-17-22-8-14(26-17)10-24-4-2-3-12(9-24)5-15-20-6-13(7-21-15)16(18)19/h6-8,12,16H,2-5,9-10H2,1H3,(H,22,23,25)/t12-/m1/s1
InChIKeyXEEUUMYQQNXUGS-GFCCVEGCSA-N
XLogP3.28
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 139500155) is N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC[C@H](Cc3ncc(C(F)F)cn3)C2)s1.
What is the InChIKey of N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XEEUUMYQQNXUGS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21F2N5OS/c1-11(25)23-17-22-8-14(26-17)10-24-4-2-3-12(9-24)5-15-20-6-13(7-21-15)16(18)19/h6-8,12,16H,2-5,9-10H2,1H3,(H,22,23,25)/t12-/m1/s1.
What are the key properties of N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 381.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3R)-3-[[5-(difluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139500155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).