N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide

C18H33N3O4S — CID 124739107

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1
InChIInChI=1S/C18H33N3O4S/c1-13-4-3-5-15(14(13)2)19-18(23)10-20-6-8-21(9-7-20)16-11-26(24,25)12-17(16)22/h13-17,22H,3-12H2,1-2H3,(H,19,23)/t13-,14+,15+,16-,17-/m1/s1
InChIKeySCDBAUNXINTYSQ-DRRXZNNHSA-N
MW387.55 g/mol
LogP-0.30
Rot. Bonds4

About N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide (PubChem CID 124739107) has the molecular formula C18H33N3O4S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide
PubChem CID124739107
Molecular FormulaC18H33N3O4S
Molecular Weight387.55 g/mol
Exact Mass387.22
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1
InChIInChI=1S/C18H33N3O4S/c1-13-4-3-5-15(14(13)2)19-18(23)10-20-6-8-21(9-7-20)16-11-26(24,25)12-17(16)22/h13-17,22H,3-12H2,1-2H3,(H,19,23)/t13-,14+,15+,16-,17-/m1/s1
InChIKeySCDBAUNXINTYSQ-DRRXZNNHSA-N
XLogP-0.30
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide with MolForge

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 1439119
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11930166
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542887
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 11929363
N-(2,3-dimethylcyclohexyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281380
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 45281379
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 11932440
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 30724296
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 11930160
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 11930158

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide (CID 124739107) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide?
The InChIKey is SCDBAUNXINTYSQ-DRRXZNNHSA-N. The full InChI is InChI=1S/C18H33N3O4S/c1-13-4-3-5-15(14(13)2)19-18(23)10-20-6-8-21(9-7-20)16-11-26(24,25)12-17(16)22/h13-17,22H,3-12H2,1-2H3,(H,19,23)/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide has a molecular weight of 387.55 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 124739107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).