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

C27H31N4O4S+ — CID 10006436

IUPAC4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide
SMILESO=C(CCCNC(=S)Nc1ccc2c(c1)OCO2)NCCCOc1cccc(C[n+]2ccccc2)c1
InChIInChI=1S/C27H30N4O4S/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/h1-4,7-8,10-11,14-15,17-18H,5-6,9,12-13,16,19-20H2,(H2-,28,29,30,32,36)/p+1
InChIKeyHKBNPEVAQWTIJO-UHFFFAOYSA-O
MW507.64 g/mol
LogP3.40
Rot. Bonds12

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

4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide (PubChem CID 10006436) has the molecular formula C27H31N4O4S+ and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide
PubChem CID10006436
Molecular FormulaC27H31N4O4S+
Molecular Weight507.64 g/mol
Exact Mass507.21
IUPAC Name4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide
SMILESO=C(CCCNC(=S)Nc1ccc2c(c1)OCO2)NCCCOc1cccc(C[n+]2ccccc2)c1
InChIInChI=1S/C27H30N4O4S/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/h1-4,7-8,10-11,14-15,17-18H,5-6,9,12-13,16,19-20H2,(H2-,28,29,30,32,36)/p+1
InChIKeyHKBNPEVAQWTIJO-UHFFFAOYSA-O
XLogP3.40
TPSA84.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide
CID 6918243
1-(1,3-Benzodioxol-5-yl)-3-(3-pyridinylmethyl)urea
CID 971608
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1149664
3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175626
N-Benzo[1,3]dioxol-5-yl-N-[(4-fluoro-benzylcarbamoyl)-methyl]-N'-pyridin-2-yl-succinamide
CID 3204843
N-Benzo[1,3]dioxol-5-yl-N-(benzylcarbamoyl-methyl)-N'-(4-methyl-pyridin-2-yl)-succinamide
CID 3208420
N-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 72712251
1-(1,3-Benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 971674
1-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea
CID 16194770
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylbutanediamide
CID 3205244
N-Benzo[1,3]dioxol-5-yl-N-cyclohexylcarbamoylmethyl-N'-(4-methyl-pyridin-2-yl)-succinamide
CID 655975
N-1,3-benzodioxol-5-yl-N'-(4-pyridinylmethyl)urea
CID 6466164

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide (CID 10006436) is 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide is O=C(CCCNC(=S)Nc1ccc2c(c1)OCO2)NCCCOc1cccc(C[n+]2ccccc2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide?
The InChIKey is HKBNPEVAQWTIJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N4O4S/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/h1-4,7-8,10-11,14-15,17-18H,5-6,9,12-13,16,19-20H2,(H2-,28,29,30,32,36)/p+1.
What are the key properties of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide?
4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide has a molecular weight of 507.64 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide is sourced from PubChem (CID 10006436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).