N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

C29H26N6O2S — CID 134277806

IUPACN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc6[nH]ccc56)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C29H26N6O2S/c1-2-25(36)34-14-11-29(17-34)15-18(16-29)35-22-6-4-3-5-21(22)32-28(35)33-27(37)24-8-7-23(38-24)19-9-12-30-26-20(19)10-13-31-26/h2-10,12-13,18H,1,11,14-17H2,(H,30,31)(H,32,33,37)
InChIKeyCSRJXMBBNXGWNS-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.63
Rot. Bonds5

About N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 134277806) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-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-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID134277806
Molecular FormulaC29H26N6O2S
Molecular Weight522.63 g/mol
Exact Mass522.18
IUPAC NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc6[nH]ccc56)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C29H26N6O2S/c1-2-25(36)34-14-11-29(17-34)15-18(16-29)35-22-6-4-3-5-21(22)32-28(35)33-27(37)24-8-7-23(38-24)19-9-12-30-26-20(19)10-13-31-26/h2-10,12-13,18H,1,11,14-17H2,(H,30,31)(H,32,33,37)
InChIKeyCSRJXMBBNXGWNS-UHFFFAOYSA-N
XLogP5.63
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-pyrrolo[2,3-b]pyridin-4-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-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 134277806) is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-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-pyrrolo[2,3-b]pyridin-4-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-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc6[nH]ccc56)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-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is CSRJXMBBNXGWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-2-25(36)34-14-11-29(17-34)15-18(16-29)35-22-6-4-3-5-21(22)32-28(35)33-27(37)24-8-7-23(38-24)19-9-12-30-26-20(19)10-13-31-26/h2-10,12-13,18H,1,11,14-17H2,(H,30,31)(H,32,33,37).
What are the key properties of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 134277806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).