5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide

C16H21N5O3S — CID 25159567

IUPAC5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide
SMILESNCCCCCn1c(Sc2ccc3c(c2)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C16H21N5O3S/c17-6-2-1-3-7-21-14(18)13(15(19)22)20-16(21)25-10-4-5-11-12(8-10)24-9-23-11/h4-5,8H,1-3,6-7,9,17-18H2,(H2,19,22)
InChIKeyBXXWRQLJXJJDKK-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.57
Rot. Bonds8

About 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide

5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide (PubChem CID 25159567) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide
PubChem CID25159567
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide
SMILESNCCCCCn1c(Sc2ccc3c(c2)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C16H21N5O3S/c17-6-2-1-3-7-21-14(18)13(15(19)22)20-16(21)25-10-4-5-11-12(8-10)24-9-23-11/h4-5,8H,1-3,6-7,9,17-18H2,(H2,19,22)
InChIKeyBXXWRQLJXJJDKK-UHFFFAOYSA-N
XLogP1.57
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide?
The IUPAC name of 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide (CID 25159567) is 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide is NCCCCCn1c(Sc2ccc3c(c2)OCO3)nc(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide?
The InChIKey is BXXWRQLJXJJDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c17-6-2-1-3-7-21-14(18)13(15(19)22)20-16(21)25-10-4-5-11-12(8-10)24-9-23-11/h4-5,8H,1-3,6-7,9,17-18H2,(H2,19,22).
What are the key properties of 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide?
5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide is sourced from PubChem (CID 25159567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).