N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C33H37N7O5S — CID 134277797

About N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 134277797) has the molecular formula C33H37N7O5S and a molecular weight of 643.77 g/mol. Its IUPAC name is N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 134277797
• Molecular Formula: C33H37N7O5S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.26
• IUPAC Name: N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(N(C)C(=O)[C@H](C)N5CCOCC5)ccc43)C2)C1
• InChI: InChI=1S/C33H37N7O5S/c1-4-29(41)39-10-9-33(19-39)16-23(17-33)40-25-6-5-22(37(3)31(43)21(2)38-11-13-44-14-12-38)15-24(25)35-32(40)36-30(42)28-8-7-27(46-28)26-18-34-20-45-26/h4-8,15,18,20-21,23H,1,9-14,16-17,19H2,2-3H3,(H,35,36,42)/t21-,23?,33?/m0/s1
• InChIKey: CWBFGXHQESGYOA-ZTCPLNRISA-N
• XLogP: 4.43
• TPSA: 126.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-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-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 134277797) is N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-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-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-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-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-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)nc4cc(N(C)C(=O)[C@H](C)N5CCOCC5)ccc43)C2)C1.

What is the InChIKey of N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is CWBFGXHQESGYOA-ZTCPLNRISA-N. The full InChI is InChI=1S/C33H37N7O5S/c1-4-29(41)39-10-9-33(19-39)16-23(17-33)40-25-6-5-22(37(3)31(43)21(2)38-11-13-44-14-12-38)15-24(25)35-32(40)36-30(42)28-8-7-27(46-28)26-18-34-20-45-26/h4-8,15,18,20-21,23H,1,9-14,16-17,19H2,2-3H3,(H,35,36,42)/t21-,23?,33?/m0/s1.

What are the key properties of N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-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 643.77 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-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 134277797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).