N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C52H48N10O8S2 — CID 134277585

IUPACN-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4c(OCC=CC(=O)N5CCC6(CC(n7c(NC(=O)c8ccc(-c9cnco9)s8)nc8c(OC)cccc87)C6)C5)cccc43)C2)C1
InChIInChI=1S/C52H48N10O8S2/c1-3-43(63)59-18-16-51(27-59)21-32(22-51)62-34-8-5-10-36(46(34)56-50(62)58-48(66)42-15-13-40(72-42)38-26-54-30-70-38)68-20-6-11-44(64)60-19-17-52(28-60)23-31(24-52)61-33-7-4-9-35(67-2)45(33)55-49(61)57-47(65)41-14-12-39(71-41)37-25-53-29-69-37/h3-15,25-26,29-32H,1,16-24,27-28H2,2H3,(H,55,57,65)(H,56,58,66)
InChIKeyIXLYTQZCIUCERB-UHFFFAOYSA-N
MW1005.15 g/mol
LogP9.26
Rot. Bonds14

About N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 134277585) has the molecular formula C52H48N10O8S2 and a molecular weight of 1005.15 g/mol. Its IUPAC name is N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID134277585
Molecular FormulaC52H48N10O8S2
Molecular Weight1005.15 g/mol
Exact Mass1004.31
IUPAC NameN-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4c(OCC=CC(=O)N5CCC6(CC(n7c(NC(=O)c8ccc(-c9cnco9)s8)nc8c(OC)cccc87)C6)C5)cccc43)C2)C1
InChIInChI=1S/C52H48N10O8S2/c1-3-43(63)59-18-16-51(27-59)21-32(22-51)62-34-8-5-10-36(46(34)56-50(62)58-48(66)42-15-13-40(72-42)38-26-54-30-70-38)68-20-6-11-44(64)60-19-17-52(28-60)23-31(24-52)61-33-7-4-9-35(67-2)45(33)55-49(61)57-47(65)41-14-12-39(71-41)37-25-53-29-69-37/h3-15,25-26,29-32H,1,16-24,27-28H2,2H3,(H,55,57,65)(H,56,58,66)
InChIKeyIXLYTQZCIUCERB-UHFFFAOYSA-N
XLogP9.26
TPSA204.98 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.15
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 134277585) is N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4c(OCC=CC(=O)N5CCC6(CC(n7c(NC(=O)c8ccc(-c9cnco9)s8)nc8c(OC)cccc87)C6)C5)cccc43)C2)C1.
What is the InChIKey of N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is IXLYTQZCIUCERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N10O8S2/c1-3-43(63)59-18-16-51(27-59)21-32(22-51)62-34-8-5-10-36(46(34)56-50(62)58-48(66)42-15-13-40(72-42)38-26-54-30-70-38)68-20-6-11-44(64)60-19-17-52(28-60)23-31(24-52)61-33-7-4-9-35(67-2)45(33)55-49(61)57-47(65)41-14-12-39(71-41)37-25-53-29-69-37/h3-15,25-26,29-32H,1,16-24,27-28H2,2H3,(H,55,57,65)(H,56,58,66).
What are the key properties of N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 1005.15 g/mol, XLogP of 9.26, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-1-[6-[4-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-4-yl]oxybut-2-enoyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 134277585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).