5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide

C17H22IN5O3S — CID 25159562

IUPAC5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C17H22IN5O3S/c1-9(2)21-4-3-5-23-15(19)14(16(20)24)22-17(23)27-13-7-12-11(6-10(13)18)25-8-26-12/h6-7,9,21H,3-5,8,19H2,1-2H3,(H2,20,24)
InChIKeyFMMFYGLCKLNHFE-UHFFFAOYSA-N
MW503.37 g/mol
LogP2.44
Rot. Bonds8

About 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide

5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide (PubChem CID 25159562) has the molecular formula C17H22IN5O3S and a molecular weight of 503.37 g/mol. Its IUPAC name is 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide
PubChem CID25159562
Molecular FormulaC17H22IN5O3S
Molecular Weight503.37 g/mol
Exact Mass503.05
IUPAC Name5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C17H22IN5O3S/c1-9(2)21-4-3-5-23-15(19)14(16(20)24)22-17(23)27-13-7-12-11(6-10(13)18)25-8-26-12/h6-7,9,21H,3-5,8,19H2,1-2H3,(H2,20,24)
InChIKeyFMMFYGLCKLNHFE-UHFFFAOYSA-N
XLogP2.44
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide?
The IUPAC name of 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide (CID 25159562) is 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide?
The canonical SMILES for 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide is CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N.
What is the InChIKey of 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide?
The InChIKey is FMMFYGLCKLNHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN5O3S/c1-9(2)21-4-3-5-23-15(19)14(16(20)24)22-17(23)27-13-7-12-11(6-10(13)18)25-8-26-12/h6-7,9,21H,3-5,8,19H2,1-2H3,(H2,20,24).
What are the key properties of 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide?
5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide has a molecular weight of 503.37 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide is sourced from PubChem (CID 25159562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).