N-[5-[cyclopropanecarbonyl(methyl)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

C30H30N6O4S — CID 134277675

IUPACN-[5-[cyclopropanecarbonyl(methyl)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
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(N(C)C(=O)C5CC5)ccc43)C2)C1
InChIInChI=1S/C30H30N6O4S/c1-3-26(37)35-11-10-30(16-35)13-20(14-30)36-22-7-6-19(34(2)28(39)18-4-5-18)12-21(22)32-29(36)33-27(38)25-9-8-24(41-25)23-15-31-17-40-23/h3,6-9,12,15,17-18,20H,1,4-5,10-11,13-14,16H2,2H3,(H,32,33,38)
InChIKeyRXBBNYOZZYEKJZ-UHFFFAOYSA-N
MW570.68 g/mol
LogP5.12
Rot. Bonds7

About N-[5-[cyclopropanecarbonyl(methyl)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-[cyclopropanecarbonyl(methyl)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 134277675) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-[5-[cyclopropanecarbonyl(methyl)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 NameN-[5-[cyclopropanecarbonyl(methyl)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 CID134277675
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC NameN-[5-[cyclopropanecarbonyl(methyl)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
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(N(C)C(=O)C5CC5)ccc43)C2)C1
InChIInChI=1S/C30H30N6O4S/c1-3-26(37)35-11-10-30(16-35)13-20(14-30)36-22-7-6-19(34(2)28(39)18-4-5-18)12-21(22)32-29(36)33-27(38)25-9-8-24(41-25)23-15-31-17-40-23/h3,6-9,12,15,17-18,20H,1,4-5,10-11,13-14,16H2,2H3,(H,32,33,38)
InChIKeyRXBBNYOZZYEKJZ-UHFFFAOYSA-N
XLogP5.12
TPSA113.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 55.12
H-Bond Donors ≤ 51
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-[cyclopropanecarbonyl(methyl)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-[cyclopropanecarbonyl(methyl)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 134277675) is N-[5-[cyclopropanecarbonyl(methyl)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-[cyclopropanecarbonyl(methyl)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-[cyclopropanecarbonyl(methyl)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)C5CC5)ccc43)C2)C1.
What is the InChIKey of N-[5-[cyclopropanecarbonyl(methyl)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 RXBBNYOZZYEKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-3-26(37)35-11-10-30(16-35)13-20(14-30)36-22-7-6-19(34(2)28(39)18-4-5-18)12-21(22)32-29(36)33-27(38)25-9-8-24(41-25)23-15-31-17-40-23/h3,6-9,12,15,17-18,20H,1,4-5,10-11,13-14,16H2,2H3,(H,32,33,38).
What are the key properties of N-[5-[cyclopropanecarbonyl(methyl)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-[cyclopropanecarbonyl(methyl)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 570.68 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[cyclopropanecarbonyl(methyl)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 134277675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).