N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide

C20H29ClN4OS — CID 9214799

IUPACN-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=S)N1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN4OS/c1-15-6-2-4-8-17(15)23-20(27)25-12-10-24(11-13-25)14-19(26)22-18-9-5-3-7-16(18)21/h3,5,7,9,15,17H,2,4,6,8,10-14H2,1H3,(H,22,26)(H,23,27)/t15-,17-/m1/s1
InChIKeyDABNRETWAQLJSJ-NVXWUHKLSA-N
MW409.00 g/mol
LogP3.35
Rot. Bonds4

About N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide (PubChem CID 9214799) has the molecular formula C20H29ClN4OS and a molecular weight of 409.00 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide
PubChem CID9214799
Molecular FormulaC20H29ClN4OS
Molecular Weight409.00 g/mol
Exact Mass408.18
IUPAC NameN-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=S)N1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN4OS/c1-15-6-2-4-8-17(15)23-20(27)25-12-10-24(11-13-25)14-19(26)22-18-9-5-3-7-16(18)21/h3,5,7,9,15,17H,2,4,6,8,10-14H2,1H3,(H,22,26)(H,23,27)/t15-,17-/m1/s1
InChIKeyDABNRETWAQLJSJ-NVXWUHKLSA-N
XLogP3.35
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30626941
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 9434415
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 9434265
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8528448
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
4-(2-anilino-2-oxoethyl)-N-(2-methylcyclohexyl)piperazine-1-carboxamide
CID 51330583
N-(2-chlorophenyl)-2-[4-(2-methoxyethylcarbamothioyl)piperazin-1-yl]acetamide
CID 9214697
N-(2-ethylphenyl)-2-[4-[2-[(2-methylcyclohexyl)amino]acetyl]piperazin-1-yl]acetamide
CID 112796606
N-(2-chlorophenyl)-2-[4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8799834
N-(2-chlorophenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8799844
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
N-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide (CID 9214799) is N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide is C[C@@H]1CCCC[C@H]1NC(=S)N1CCN(CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide?
The InChIKey is DABNRETWAQLJSJ-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H29ClN4OS/c1-15-6-2-4-8-17(15)23-20(27)25-12-10-24(11-13-25)14-19(26)22-18-9-5-3-7-16(18)21/h3,5,7,9,15,17H,2,4,6,8,10-14H2,1H3,(H,22,26)(H,23,27)/t15-,17-/m1/s1.
What are the key properties of N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide has a molecular weight of 409.00 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9214799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).