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

C21H26IN5O4S — CID 25159825

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

5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide (PubChem CID 25159825) has the molecular formula C21H26IN5O4S and a molecular weight of 571.44 g/mol. Its IUPAC name is 5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide
• PubChem CID: 25159825
• Molecular Formula: C21H26IN5O4S
• Molecular Weight: 571.44 g/mol
• Exact Mass: 571.08
• IUPAC Name: 5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide
• SMILES: CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1NC(=O)C1CC1
• InChI: InChI=1S/C21H26IN5O4S/c1-11(2)24-6-3-7-27-19(26-20(29)12-4-5-12)17(18(23)28)25-21(27)32-16-9-15-14(8-13(16)22)30-10-31-15/h8-9,11-12,24H,3-7,10H2,1-2H3,(H2,23,28)(H,26,29)
• InChIKey: OKZKADXEIBZPQA-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide?

The IUPAC name of 5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide (CID 25159825) is 5-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide?

The canonical SMILES for 5-(cyclopropanecarbonylamino)-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)c1NC(=O)C1CC1.

What is the InChIKey of 5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide?

The InChIKey is OKZKADXEIBZPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN5O4S/c1-11(2)24-6-3-7-27-19(26-20(29)12-4-5-12)17(18(23)28)25-21(27)32-16-9-15-14(8-13(16)22)30-10-31-15/h8-9,11-12,24H,3-7,10H2,1-2H3,(H2,23,28)(H,26,29).

What are the key properties of 5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide?

5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide has a molecular weight of 571.44 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropanecarbonylamino)-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazole-4-carboxamide is sourced from PubChem (CID 25159825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).