N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C17H22FN5OS — CID 139491217

IUPACN-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@@H](C)[C@@H](Cc3ncc(F)cn3)C2)s1
InChIInChI=1S/C17H22FN5OS/c1-11-3-4-23(10-15-8-21-17(25-15)22-12(2)24)9-13(11)5-16-19-6-14(18)7-20-16/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,21,22,24)/t11-,13+/m1/s1
InChIKeyMTBNJNSBDGGKNW-YPMHNXCESA-N
MW363.46 g/mol
LogP2.73
Rot. Bonds5

About N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 139491217) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID139491217
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC NameN-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@@H](C)[C@@H](Cc3ncc(F)cn3)C2)s1
InChIInChI=1S/C17H22FN5OS/c1-11-3-4-23(10-15-8-21-17(25-15)22-12(2)24)9-13(11)5-16-19-6-14(18)7-20-16/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,21,22,24)/t11-,13+/m1/s1
InChIKeyMTBNJNSBDGGKNW-YPMHNXCESA-N
XLogP2.73
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 139491217) is N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC[C@@H](C)[C@@H](Cc3ncc(F)cn3)C2)s1.
What is the InChIKey of N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is MTBNJNSBDGGKNW-YPMHNXCESA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-11-3-4-23(10-15-8-21-17(25-15)22-12(2)24)9-13(11)5-16-19-6-14(18)7-20-16/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,21,22,24)/t11-,13+/m1/s1.
What are the key properties of N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139491217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).