4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide

C23H27N3O2S2 — CID 1430503

IUPAC4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C23H27N3O2S2/c1-27-19-8-7-16(15-20(19)28-2)9-12-24-23(29)26-13-10-17(11-14-26)22-25-18-5-3-4-6-21(18)30-22/h3-8,15,17H,9-14H2,1-2H3,(H,24,29)
InChIKeyHNZAHCHWTBYBKD-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.61
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide

4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide (PubChem CID 1430503) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide
PubChem CID1430503
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C23H27N3O2S2/c1-27-19-8-7-16(15-20(19)28-2)9-12-24-23(29)26-13-10-17(11-14-26)22-25-18-5-3-4-6-21(18)30-22/h3-8,15,17H,9-14H2,1-2H3,(H,24,29)
InChIKeyHNZAHCHWTBYBKD-UHFFFAOYSA-N
XLogP4.61
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.61
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

(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 7436396
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
CID 4994947
4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 23885078
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9337588
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 3223588
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide
CID 1430511
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9218701
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 1430435
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701
(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 8679090

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide (CID 1430503) is 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide is COc1ccc(CCNC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1OC.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide?
The InChIKey is HNZAHCHWTBYBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-27-19-8-7-16(15-20(19)28-2)9-12-24-23(29)26-13-10-17(11-14-26)22-25-18-5-3-4-6-21(18)30-22/h3-8,15,17H,9-14H2,1-2H3,(H,24,29).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide?
4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide has a molecular weight of 441.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide is sourced from PubChem (CID 1430503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).