N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide

C17H22N4OS — CID 99850149

IUPACN-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide
SMILESC[C@@H](c1ccccc1)n1ccc(NC(=O)C[C@@H]2CSCCN2)n1
InChIInChI=1S/C17H22N4OS/c1-13(14-5-3-2-4-6-14)21-9-7-16(20-21)19-17(22)11-15-12-23-10-8-18-15/h2-7,9,13,15,18H,8,10-12H2,1H3,(H,19,20,22)/t13-,15+/m0/s1
InChIKeyKGYYQIWCBVXLQE-DZGCQCFKSA-N
MW330.46 g/mol
LogP2.53
Rot. Bonds5

About N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide

N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide (PubChem CID 99850149) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide
PubChem CID99850149
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide
SMILESC[C@@H](c1ccccc1)n1ccc(NC(=O)C[C@@H]2CSCCN2)n1
InChIInChI=1S/C17H22N4OS/c1-13(14-5-3-2-4-6-14)21-9-7-16(20-21)19-17(22)11-15-12-23-10-8-18-15/h2-7,9,13,15,18H,8,10-12H2,1H3,(H,19,20,22)/t13-,15+/m0/s1
InChIKeyKGYYQIWCBVXLQE-DZGCQCFKSA-N
XLogP2.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119940444
2-phenyl-2-[(2-thiomorpholin-3-ylacetyl)amino]acetic acid
CID 66422867
2-(2-hydroxyphenyl)-N-[1-(1-phenylethyl)pyrazol-3-yl]acetamide
CID 71970163
N-(2-pyrazol-1-ylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420642
N-(2-benzyl-5-methylpyrazol-3-yl)-2-thiomorpholin-3-ylacetamide
CID 119936075
N-[2-methyl-4-(1-phenylethoxy)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119938718
4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide
CID 97089043
N-(1,2-diphenylethyl)-2-thiomorpholin-3-ylacetamide
CID 119935530
N-[(3-chlorophenyl)-phenylmethyl]-2-thiomorpholin-3-ylacetamide
CID 119937245
N-(2-imidazol-1-ylphenyl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941058
N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119940587
N-[1-(3-imidazol-1-ylphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119942551

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide?
The IUPAC name of N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide (CID 99850149) is N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide.
What is the SMILES notation for N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide?
The canonical SMILES for N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide is C[C@@H](c1ccccc1)n1ccc(NC(=O)C[C@@H]2CSCCN2)n1.
What is the InChIKey of N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide?
The InChIKey is KGYYQIWCBVXLQE-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13(14-5-3-2-4-6-14)21-9-7-16(20-21)19-17(22)11-15-12-23-10-8-18-15/h2-7,9,13,15,18H,8,10-12H2,1H3,(H,19,20,22)/t13-,15+/m0/s1.
What are the key properties of N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide?
N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide has a molecular weight of 330.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]-2-[(3R)-thiomorpholin-3-yl]acetamide is sourced from PubChem (CID 99850149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).