4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide

C27H36N4O4S — CID 6918243

IUPAC4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide
SMILESO=C(CCCNC(=S)Nc1ccc2c(c1)OCO2)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C27H36N4O4S/c32-26(9-5-12-29-27(36)30-22-10-11-24-25(18-22)35-20-34-24)28-13-6-16-33-23-8-4-7-21(17-23)19-31-14-2-1-3-15-31/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19-20H2,(H,28,32)(H2,29,30,36)
InChIKeyDZSMTMGGLVZZLW-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.05
Rot. Bonds12

About 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide

4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide (PubChem CID 6918243) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide
PubChem CID6918243
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Name4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide
SMILESO=C(CCCNC(=S)Nc1ccc2c(c1)OCO2)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C27H36N4O4S/c32-26(9-5-12-29-27(36)30-22-10-11-24-25(18-22)35-20-34-24)28-13-6-16-33-23-8-4-7-21(17-23)19-31-14-2-1-3-15-31/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19-20H2,(H,28,32)(H2,29,30,36)
InChIKeyDZSMTMGGLVZZLW-UHFFFAOYSA-N
XLogP4.05
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide (CID 6918243) is 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide is O=C(CCCNC(=S)Nc1ccc2c(c1)OCO2)NCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide?
The InChIKey is DZSMTMGGLVZZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c32-26(9-5-12-29-27(36)30-22-10-11-24-25(18-22)35-20-34-24)28-13-6-16-33-23-8-4-7-21(17-23)19-31-14-2-1-3-15-31/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19-20H2,(H,28,32)(H2,29,30,36).
What are the key properties of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide?
4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide has a molecular weight of 512.68 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide is sourced from PubChem (CID 6918243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).