N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide

C27H29N5O3S — CID 134277636

IUPACN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)N5CCCC5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H29N5O3S/c1-2-23(33)31-14-11-27(17-31)15-18(16-27)32-20-8-4-3-7-19(20)28-26(32)29-24(34)21-9-10-22(36-21)25(35)30-12-5-6-13-30/h2-4,7-10,18H,1,5-6,11-17H2,(H,28,29,34)
InChIKeyBGGDZMOTNWYYKG-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.33
Rot. Bonds5

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

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide (PubChem CID 134277636) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide
PubChem CID134277636
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)N5CCCC5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H29N5O3S/c1-2-23(33)31-14-11-27(17-31)15-18(16-27)32-20-8-4-3-7-19(20)28-26(32)29-24(34)21-9-10-22(36-21)25(35)30-12-5-6-13-30/h2-4,7-10,18H,1,5-6,11-17H2,(H,28,29,34)
InChIKeyBGGDZMOTNWYYKG-UHFFFAOYSA-N
XLogP4.33
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.33
H-Bond Donors ≤ 51
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-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide (CID 134277636) is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)N5CCCC5)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-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide?
The InChIKey is BGGDZMOTNWYYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-2-23(33)31-14-11-27(17-31)15-18(16-27)32-20-8-4-3-7-19(20)28-26(32)29-24(34)21-9-10-22(36-21)25(35)30-12-5-6-13-30/h2-4,7-10,18H,1,5-6,11-17H2,(H,28,29,34).
What are the key properties of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide?
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 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-(pyrrolidine-1-carbonyl)thiophene-2-carboxamide is sourced from PubChem (CID 134277636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).