N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

C21H28N4OS2 — CID 1447665

IUPACN-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=S)NC4CCCCC4)CC3)n2)c1
InChIInChI=1S/C21H28N4OS2/c1-26-18-9-5-6-16(14-18)19-15-28-21(23-19)25-12-10-24(11-13-25)20(27)22-17-7-3-2-4-8-17/h5-6,9,14-15,17H,2-4,7-8,10-13H2,1H3,(H,22,27)
InChIKeyIWHMNDZOOKFUKX-UHFFFAOYSA-N
MW416.62 g/mol
LogP4.15
Rot. Bonds4

About N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 1447665) has the molecular formula C21H28N4OS2 and a molecular weight of 416.62 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID1447665
Molecular FormulaC21H28N4OS2
Molecular Weight416.62 g/mol
Exact Mass416.17
IUPAC NameN-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=S)NC4CCCCC4)CC3)n2)c1
InChIInChI=1S/C21H28N4OS2/c1-26-18-9-5-6-16(14-18)19-15-28-21(23-19)25-12-10-24(11-13-25)20(27)22-17-7-3-2-4-8-17/h5-6,9,14-15,17H,2-4,7-8,10-13H2,1H3,(H,22,27)
InChIKeyIWHMNDZOOKFUKX-UHFFFAOYSA-N
XLogP4.15
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 3223665
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-propylpiperazine-1-carbothioamide
CID 3223675
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 3223728
N-(3-methoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1447625
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 3223742
N-(2,5-dichlorophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
CID 1447590
N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 1447422
N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide
CID 108783044
N-methyl-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447486
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 1477904
2-cyclohexyl-N-[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]acetamide
CID 6489770
N-cyclohexyl-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509722

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 1447665) is N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is COc1cccc(-c2csc(N3CCN(C(=S)NC4CCCCC4)CC3)n2)c1.
What is the InChIKey of N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is IWHMNDZOOKFUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS2/c1-26-18-9-5-6-16(14-18)19-15-28-21(23-19)25-12-10-24(11-13-25)20(27)22-17-7-3-2-4-8-17/h5-6,9,14-15,17H,2-4,7-8,10-13H2,1H3,(H,22,27).
What are the key properties of N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 416.62 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 1447665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).