N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide

C26H25N5O2S — CID 159296169

IUPACN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H25N5O2S/c1-2-23(32)30-12-10-26(16-30)13-18(14-26)31-20-6-4-3-5-19(20)28-25(31)29-24(33)22-8-7-21(34-22)17-9-11-27-15-17/h2-9,11,15,18,27H,1,10,12-14,16H2,(H,28,29,33)
InChIKeyGTKHRJHOFMTSPX-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.08
Rot. Bonds5

About N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide (PubChem CID 159296169) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide
PubChem CID159296169
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H25N5O2S/c1-2-23(32)30-12-10-26(16-30)13-18(14-26)31-20-6-4-3-5-19(20)28-25(31)29-24(33)22-8-7-21(34-22)17-9-11-27-15-17/h2-9,11,15,18,27H,1,10,12-14,16H2,(H,28,29,33)
InChIKeyGTKHRJHOFMTSPX-UHFFFAOYSA-N
XLogP5.08
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide (CID 159296169) is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide?
The InChIKey is GTKHRJHOFMTSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-2-23(32)30-12-10-26(16-30)13-18(14-26)31-20-6-4-3-5-19(20)28-25(31)29-24(33)22-8-7-21(34-22)17-9-11-27-15-17/h2-9,11,15,18,27H,1,10,12-14,16H2,(H,28,29,33).
What are the key properties of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide?
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 159296169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).