N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C27H25F2N5O4S — CID 134277663

IUPACN-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-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)nc4cc(C(F)(F)CO)ccc43)C2)C1
InChIInChI=1S/C27H25F2N5O4S/c1-2-23(36)33-8-7-26(13-33)10-17(11-26)34-19-4-3-16(27(28,29)14-35)9-18(19)31-25(34)32-24(37)22-6-5-21(39-22)20-12-30-15-38-20/h2-6,9,12,15,17,35H,1,7-8,10-11,13-14H2,(H,31,32,37)
InChIKeyVYVIHHSHQWYIAI-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.83
Rot. Bonds7

About N-[5-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-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 134277663) has the molecular formula C27H25F2N5O4S and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[5-(1,1-difluoro-2-hydroxyethyl)-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 NameN-[5-(1,1-difluoro-2-hydroxyethyl)-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 CID134277663
Molecular FormulaC27H25F2N5O4S
Molecular Weight553.59 g/mol
Exact Mass553.16
IUPAC NameN-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-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)nc4cc(C(F)(F)CO)ccc43)C2)C1
InChIInChI=1S/C27H25F2N5O4S/c1-2-23(36)33-8-7-26(13-33)10-17(11-26)34-19-4-3-16(27(28,29)14-35)9-18(19)31-25(34)32-24(37)22-6-5-21(39-22)20-12-30-15-38-20/h2-6,9,12,15,17,35H,1,7-8,10-11,13-14H2,(H,31,32,37)
InChIKeyVYVIHHSHQWYIAI-UHFFFAOYSA-N
XLogP4.83
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-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 134277663) is N-[5-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-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(C(F)(F)CO)ccc43)C2)C1.
What is the InChIKey of N-[5-(1,1-difluoro-2-hydroxyethyl)-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 VYVIHHSHQWYIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O4S/c1-2-23(36)33-8-7-26(13-33)10-17(11-26)34-19-4-3-16(27(28,29)14-35)9-18(19)31-25(34)32-24(37)22-6-5-21(39-22)20-12-30-15-38-20/h2-6,9,12,15,17,35H,1,7-8,10-11,13-14H2,(H,31,32,37).
What are the key properties of N-[5-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-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 553.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,1-difluoro-2-hydroxyethyl)-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 134277663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).