N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide

C21H25N3OS — CID 11907787

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CSC1=Nc2cccc3cccc(c23)N1
InChIInChI=1S/C21H25N3OS/c1-13-6-3-9-16(14(13)2)22-19(25)12-26-21-23-17-10-4-7-15-8-5-11-18(24-21)20(15)17/h4-5,7-8,10-11,13-14,16H,3,6,9,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+,16+/m0/s1
InChIKeyNVIAZEVFHBTVCO-SQWLQELKSA-N
MW367.52 g/mol
LogP4.93
Rot. Bonds3

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide (PubChem CID 11907787) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide
PubChem CID11907787
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CSC1=Nc2cccc3cccc(c23)N1
InChIInChI=1S/C21H25N3OS/c1-13-6-3-9-16(14(13)2)22-19(25)12-26-21-23-17-10-4-7-15-8-5-11-18(24-21)20(15)17/h4-5,7-8,10-11,13-14,16H,3,6,9,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+,16+/m0/s1
InChIKeyNVIAZEVFHBTVCO-SQWLQELKSA-N
XLogP4.93
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 3590753
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 11908002
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 129376627
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7499903
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625659
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11891885
N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135481691
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 6598224
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11916666
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 73140562
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11928003

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide (CID 11907787) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CSC1=Nc2cccc3cccc(c23)N1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide?
The InChIKey is NVIAZEVFHBTVCO-SQWLQELKSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-13-6-3-9-16(14(13)2)22-19(25)12-26-21-23-17-10-4-7-15-8-5-11-18(24-21)20(15)17/h4-5,7-8,10-11,13-14,16H,3,6,9,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+,16+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide has a molecular weight of 367.52 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(1H-perimidin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 11907787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).