4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide

C20H23N3O3S — CID 5302085

IUPAC4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-24-17-5-2-14(3-6-17)22-20(27)23-10-8-15(9-11-23)21-16-4-7-18-19(12-16)26-13-25-18/h2-7,12,15,21H,8-11,13H2,1H3,(H,22,27)
InChIKeyMOHQOBPWZNZVSH-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.70
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide

4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide (PubChem CID 5302085) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
PubChem CID5302085
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-24-17-5-2-14(3-6-17)22-20(27)23-10-8-15(9-11-23)21-16-4-7-18-19(12-16)26-13-25-18/h2-7,12,15,21H,8-11,13H2,1H3,(H,22,27)
InChIKeyMOHQOBPWZNZVSH-UHFFFAOYSA-N
XLogP3.70
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 5302088
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375192
(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 41354537
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971591
N-(1,3-benzodioxol-5-yl)-4-methoxypiperidine-1-carboxamide
CID 47136087
(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 42587134
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902018
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
4-methoxy-N-[1-(phenylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218579
N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide
CID 159095939

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide (CID 5302085) is 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC(Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is MOHQOBPWZNZVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-24-17-5-2-14(3-6-17)22-20(27)23-10-8-15(9-11-23)21-16-4-7-18-19(12-16)26-13-25-18/h2-7,12,15,21H,8-11,13H2,1H3,(H,22,27).
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 385.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 5302085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).