N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide

C22H25ClN4O2S2 — CID 11431505

IUPACN-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(C(=S)Nc4ccccc4Cl)CC3)ccc2s1
InChIInChI=1S/C22H25ClN4O2S2/c1-15-24-20-12-17(6-7-21(20)31-15)29-14-16(28)13-26-8-10-27(11-9-26)22(30)25-19-5-3-2-4-18(19)23/h2-7,12,16,28H,8-11,13-14H2,1H3,(H,25,30)/t16-/m1/s1
InChIKeyARSGTOLCFNFELG-MRXNPFEDSA-N
MW477.06 g/mol
LogP4.01
Rot. Bonds6

About N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide

N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide (PubChem CID 11431505) has the molecular formula C22H25ClN4O2S2 and a molecular weight of 477.06 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide
PubChem CID11431505
Molecular FormulaC22H25ClN4O2S2
Molecular Weight477.06 g/mol
Exact Mass476.11
IUPAC NameN-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(C(=S)Nc4ccccc4Cl)CC3)ccc2s1
InChIInChI=1S/C22H25ClN4O2S2/c1-15-24-20-12-17(6-7-21(20)31-15)29-14-16(28)13-26-8-10-27(11-9-26)22(30)25-19-5-3-2-4-18(19)23/h2-7,12,16,28H,8-11,13-14H2,1H3,(H,25,30)/t16-/m1/s1
InChIKeyARSGTOLCFNFELG-MRXNPFEDSA-N
XLogP4.01
TPSA60.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.06
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 173163409
methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534
(2R)-1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10481086
N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide
CID 87823742
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-(4-phenylphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 11397977
2-[2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 21060622
1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 22064167
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 10276097
N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide
CID 91352526
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide
CID 22591615
1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-(3-methylpiperazin-1-yl)propan-2-ol
CID 22064269
N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 10299739

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide (CID 11431505) is N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide is Cc1nc2cc(OC[C@H](O)CN3CCN(C(=S)Nc4ccccc4Cl)CC3)ccc2s1.
What is the InChIKey of N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide?
The InChIKey is ARSGTOLCFNFELG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25ClN4O2S2/c1-15-24-20-12-17(6-7-21(20)31-15)29-14-16(28)13-26-8-10-27(11-9-26)22(30)25-19-5-3-2-4-18(19)23/h2-7,12,16,28H,8-11,13-14H2,1H3,(H,25,30)/t16-/m1/s1.
What are the key properties of N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide?
N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide has a molecular weight of 477.06 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide is sourced from PubChem (CID 11431505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).