N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide

C20H29ClN4OS — CID 9240326

IUPACN-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide
SMILESC[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H29ClN4OS/c1-15-11-16(2)13-25(12-15)19(26)14-23-7-9-24(10-8-23)20(27)22-18-5-3-17(21)4-6-18/h3-6,15-16H,7-14H2,1-2H3,(H,22,27)/t15-,16-/m0/s1
InChIKeyXDUWGQDNGJRBHC-HOTGVXAUSA-N
MW409.00 g/mol
LogP3.16
Rot. Bonds3

About N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide

N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide (PubChem CID 9240326) has the molecular formula C20H29ClN4OS and a molecular weight of 409.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide
PubChem CID9240326
Molecular FormulaC20H29ClN4OS
Molecular Weight409.00 g/mol
Exact Mass408.18
IUPAC NameN-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide
SMILESC[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H29ClN4OS/c1-15-11-16(2)13-25(12-15)19(26)14-23-7-9-24(10-8-23)20(27)22-18-5-3-17(21)4-6-18/h3-6,15-16H,7-14H2,1-2H3,(H,22,27)/t15-,16-/m0/s1
InChIKeyXDUWGQDNGJRBHC-HOTGVXAUSA-N
XLogP3.16
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 31045343
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 9240761
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(3,5-dichlorophenyl)-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 31045251
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
N-(2-chlorophenyl)-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 51250491
N-(2,6-dichlorophenyl)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30738788
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 9240451
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide
CID 9240704
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 25437306
4-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-N-phenylpiperazine-1-carboxamide
CID 18093895

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide (CID 9240326) is N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide is C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide?
The InChIKey is XDUWGQDNGJRBHC-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H29ClN4OS/c1-15-11-16(2)13-25(12-15)19(26)14-23-7-9-24(10-8-23)20(27)22-18-5-3-17(21)4-6-18/h3-6,15-16H,7-14H2,1-2H3,(H,22,27)/t15-,16-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide?
N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide has a molecular weight of 409.00 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 9240326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).