N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H22FN5OS — CID 42594612

IUPACN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)N[C@@H]1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C17H22FN5OS/c1-22-12-19-21-17(22)25-11-16(24)20-14-6-4-8-23(10-14)9-13-5-2-3-7-15(13)18/h2-3,5,7,12,14H,4,6,8-11H2,1H3,(H,20,24)/t14-/m1/s1
InChIKeyMFKDDCNWITYIKC-CQSZACIVSA-N
MW363.46 g/mol
LogP1.83
Rot. Bonds6

About N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 42594612) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID42594612
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC NameN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)N[C@@H]1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C17H22FN5OS/c1-22-12-19-21-17(22)25-11-16(24)20-14-6-4-8-23(10-14)9-13-5-2-3-7-15(13)18/h2-3,5,7,12,14H,4,6,8-11H2,1H3,(H,20,24)/t14-/m1/s1
InChIKeyMFKDDCNWITYIKC-CQSZACIVSA-N
XLogP1.83
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24791341
4-(3,5-dimethylpyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]butanamide
CID 131935588
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 131921487
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,2-dimethylpyrrole-3-carboxamide
CID 122569970
2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]acetamide
CID 118792938
N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 25373999
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylbenzamide
CID 23723582
2-(2-fluorophenyl)-N-(1-methylpiperidin-3-yl)acetamide
CID 47344420
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
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N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 131933679
5-acetyl-N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]thiophene-2-carboxamide
CID 42310633
butyl N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 42594612) is N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)N[C@@H]1CCCN(Cc2ccccc2F)C1.
What is the InChIKey of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MFKDDCNWITYIKC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-22-12-19-21-17(22)25-11-16(24)20-14-6-4-8-23(10-14)9-13-5-2-3-7-15(13)18/h2-3,5,7,12,14H,4,6,8-11H2,1H3,(H,20,24)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 42594612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).