N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide

C23H27N3O3S — CID 3072951

IUPACN-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O3S/c27-22(19-6-7-20-21(14-19)29-16-28-20)25-23(30)24-11-8-17-9-12-26(13-10-17)15-18-4-2-1-3-5-18/h1-7,14,17H,8-13,15-16H2,(H2,24,25,27,30)
InChIKeyOPLHGJDLBDRUTM-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.32
Rot. Bonds6

About N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3072951) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3072951
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O3S/c27-22(19-6-7-20-21(14-19)29-16-28-20)25-23(30)24-11-8-17-9-12-26(13-10-17)15-18-4-2-1-3-5-18/h1-7,14,17H,8-13,15-16H2,(H2,24,25,27,30)
InChIKeyOPLHGJDLBDRUTM-UHFFFAOYSA-N
XLogP3.32
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
1-Benzoyl-3-(3,4-dimethoxyphenethyl)-2-thiourea
CID 708448
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-methylpiperidine
CID 5237226
4-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-piperazinecarbothioamide
CID 1264336
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
N-2-Propen-1-yl-1,3-benzodioxole-5-carboxamide
CID 47452
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 3072951) is N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OPLHGJDLBDRUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c27-22(19-6-7-20-21(14-19)29-16-28-20)25-23(30)24-11-8-17-9-12-26(13-10-17)15-18-4-2-1-3-5-18/h1-7,14,17H,8-13,15-16H2,(H2,24,25,27,30).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3072951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).