N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide

C20H28IN5O5S — CID 177148490

IUPACN-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)N1CCC2(CN(I)C2)C1)c1cc(C2COC2)on1
InChIInChI=1S/C20H28IN5O5S/c21-24-10-20(11-24)3-4-25(12-20)32(28,29)26-15-1-2-16(26)6-14(5-15)22-19(27)17-7-18(31-23-17)13-8-30-9-13/h7,13-16H,1-6,8-12H2,(H,22,27)/t14?,15-,16+
InChIKeyUDLRYOBSBNFANT-MQVJKMGUSA-N
MW577.45 g/mol
LogP1.12
Rot. Bonds5

About N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide

N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide (PubChem CID 177148490) has the molecular formula C20H28IN5O5S and a molecular weight of 577.45 g/mol. Its IUPAC name is N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
PubChem CID177148490
Molecular FormulaC20H28IN5O5S
Molecular Weight577.45 g/mol
Exact Mass577.09
IUPAC NameN-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)N1CCC2(CN(I)C2)C1)c1cc(C2COC2)on1
InChIInChI=1S/C20H28IN5O5S/c21-24-10-20(11-24)3-4-25(12-20)32(28,29)26-15-1-2-16(26)6-14(5-15)22-19(27)17-7-18(31-23-17)13-8-30-9-13/h7,13-16H,1-6,8-12H2,(H,22,27)/t14?,15-,16+
InChIKeyUDLRYOBSBNFANT-MQVJKMGUSA-N
XLogP1.12
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide (CID 177148490) is N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide is O=C(NC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)N1CCC2(CN(I)C2)C1)c1cc(C2COC2)on1.
What is the InChIKey of N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is UDLRYOBSBNFANT-MQVJKMGUSA-N. The full InChI is InChI=1S/C20H28IN5O5S/c21-24-10-20(11-24)3-4-25(12-20)32(28,29)26-15-1-2-16(26)6-14(5-15)22-19(27)17-7-18(31-23-17)13-8-30-9-13/h7,13-16H,1-6,8-12H2,(H,22,27)/t14?,15-,16+.
What are the key properties of N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?
N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 577.45 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-[(2-iodo-2,7-diazaspiro[3.4]octan-7-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 177148490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).